9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid

C40H40N9O5- — CID 21306189

IUPAC9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
SMILESCC(=O)Nc1ccc2ccc(NC(=O)C(C)NC(=O)C3CCN4CCC(c5cnc6nc7c(cc6c5C)CCc5ccc(C(=O)O)nc5-7)N[C-]4N3)cc2c1
InChIInChI=1S/C40H40N9O5/c1-20-29-18-25-5-4-24-8-11-33(39(53)54)45-34(24)35(25)48-36(29)41-19-30(20)31-12-14-49-15-13-32(47-40(49)46-31)38(52)42-21(2)37(51)44-28-10-7-23-6-9-27(43-22(3)50)16-26(23)17-28/h6-11,16-19,21,31-32,46-47H,4-5,12-15H2,1-3H3,(H,42,52)(H,43,50)(H,44,51)(H,53,54)/q-1
InChIKeyPEDGCEOHTJTOBE-UHFFFAOYSA-N
MW726.82 g/mol
LogP4.20
Rot. Bonds7

About 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid

9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid (PubChem CID 21306189) has the molecular formula C40H40N9O5- and a molecular weight of 726.82 g/mol. Its IUPAC name is 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid.

Molecular Properties

Compound Name9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
PubChem CID21306189
Molecular FormulaC40H40N9O5-
Molecular Weight726.82 g/mol
Exact Mass726.32
IUPAC Name9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
SMILESCC(=O)Nc1ccc2ccc(NC(=O)C(C)NC(=O)C3CCN4CCC(c5cnc6nc7c(cc6c5C)CCc5ccc(C(=O)O)nc5-7)N[C-]4N3)cc2c1
InChIInChI=1S/C40H40N9O5/c1-20-29-18-25-5-4-24-8-11-33(39(53)54)45-34(24)35(25)48-36(29)41-19-30(20)31-12-14-49-15-13-32(47-40(49)46-31)38(52)42-21(2)37(51)44-28-10-7-23-6-9-27(43-22(3)50)16-26(23)17-28/h6-11,16-19,21,31-32,46-47H,4-5,12-15H2,1-3H3,(H,42,52)(H,43,50)(H,44,51)(H,53,54)/q-1
InChIKeyPEDGCEOHTJTOBE-UHFFFAOYSA-N
XLogP4.20
TPSA190.57 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid with MolForge

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Related Compounds

N-(5-Carboxy-5-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentyl)-phthalamic acid
CID 381234
N-(3-Carboxy-3-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-propyl)-phthalamic acid
CID 381233
2-[[4-Carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]naphthalene-1-carbonyl]amino]butyl]carbamoyl]benzoic acid
CID 10326585
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 145974729
Acetic acid;2-[[3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]propyl]carbamoyl]benzoic acid
CID 381232
(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-(4,5-dimethylpyrimidin-2-yl)quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-[5-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
CID 146614517
(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[4-methyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-3-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(7-fluoro-4-methylquinazolin-2-yl)quinolin-5-yl]propanoic acid
CID 153576499
3-[[6-Fluoro-1-[3-[4-[(6-fluoroquinolin-4-yl)amino]-2-[[6-(pyridin-4-ylamino)-2-pyridinyl]carbamoyl]phenyl]-2-methylpropyl]quinolin-1-ium-4-yl]amino]benzoic acid
CID 157042756
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-anilino-3-[3-(diethylamino)propyl]pyrimido[4,5-c]quinoline-8-carboxylic acid;bis(1-[5-anilino-3-(propylamino)pyrimido[4,5-c]quinolin-8-yl]ethanone);5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 158869537
3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide;1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-4-carboxylic acid
CID 159354216
3-Amino-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(dimethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid;5-(cyclopropylamino)-3-(2-pyridin-4-ylethyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 159437573
3,4-dimethylaniline;3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylaniline;N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide;(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl) trifluoromethanesulfonate;4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 160009560

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
The IUPAC name of 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid (CID 21306189) is 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid.
What is the SMILES notation for 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
The canonical SMILES for 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid is CC(=O)Nc1ccc2ccc(NC(=O)C(C)NC(=O)C3CCN4CCC(c5cnc6nc7c(cc6c5C)CCc5ccc(C(=O)O)nc5-7)N[C-]4N3)cc2c1.
What is the InChIKey of 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
The InChIKey is PEDGCEOHTJTOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N9O5/c1-20-29-18-25-5-4-24-8-11-33(39(53)54)45-34(24)35(25)48-36(29)41-19-30(20)31-12-14-49-15-13-32(47-40(49)46-31)38(52)42-21(2)37(51)44-28-10-7-23-6-9-27(43-22(3)50)16-26(23)17-28/h6-11,16-19,21,31-32,46-47H,4-5,12-15H2,1-3H3,(H,42,52)(H,43,50)(H,44,51)(H,53,54)/q-1.
What are the key properties of 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid has a molecular weight of 726.82 g/mol, XLogP of 4.20, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[1-[(7-acetamidonaphthalen-2-yl)amino]-1-oxopropan-2-yl]carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid is sourced from PubChem (CID 21306189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).