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-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid

C40H40N9O5+ — CID 21306191

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-5-ium-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)C3CC[N+]4=C(N3)NC(c3cnc5nc6c(cc5c3C)CCc3ccc(C(=O)O)nc3-6)CC4)cc2c1
InChIInChI=1S/C40H39N9O5/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/h6-11,16-19,21,31-32H,4-5,12-15H2,1-3H3,(H5,42,43,44,46,47,50,51,52,53,54)/p+1
InChIKeyWNUMORMACNHDKU-UHFFFAOYSA-O
MW726.82 g/mol
LogP3.82
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-5-ium-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-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid (PubChem CID 21306191) 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-5-ium-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-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
PubChem CID21306191
Molecular FormulaC40H40N9O5+
Molecular Weight726.82 g/mol
Exact Mass726.31
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-5-ium-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)C3CC[N+]4=C(N3)NC(c3cnc5nc6c(cc5c3C)CCc3ccc(C(=O)O)nc3-6)CC4)cc2c1
InChIInChI=1S/C40H39N9O5/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/h6-11,16-19,21,31-32H,4-5,12-15H2,1-3H3,(H5,42,43,44,46,47,50,51,52,53,54)/p+1
InChIKeyWNUMORMACNHDKU-UHFFFAOYSA-O
XLogP3.82
TPSA190.34 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', '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-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid with MolForge

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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-5-ium-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-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid (CID 21306191) 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-5-ium-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-5-ium-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-5-ium-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)C3CC[N+]4=C(N3)NC(c3cnc5nc6c(cc5c3C)CCc3ccc(C(=O)O)nc3-6)CC4)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-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid?
The InChIKey is WNUMORMACNHDKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H39N9O5/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/h6-11,16-19,21,31-32H,4-5,12-15H2,1-3H3,(H5,42,43,44,46,47,50,51,52,53,54)/p+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-5-ium-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-5-ium-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 3.82, 7 rotatable bonds, 6 hydrogen bond donors, and 9 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-5-ium-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid is sourced from PubChem (CID 21306191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).