methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate

C28H35N5O2 — CID 138630945

IUPACmethyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)C1C=c2[nH]c3nc(Cc4ccc(C)cc4)nc(NCCCN4CCCCC4)c3c2=CC1
InChIInChI=1S/C28H35N5O2/c1-19-7-9-20(10-8-19)17-24-31-26(29-13-6-16-33-14-4-3-5-15-33)25-22-12-11-21(28(34)35-2)18-23(22)30-27(25)32-24/h7-10,12,18,21H,3-6,11,13-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyXRGNCDDFMABXDB-UHFFFAOYSA-N
MW473.62 g/mol
LogP2.90
Rot. Bonds8

About methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate

methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 138630945) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID138630945
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Namemethyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)C1C=c2[nH]c3nc(Cc4ccc(C)cc4)nc(NCCCN4CCCCC4)c3c2=CC1
InChIInChI=1S/C28H35N5O2/c1-19-7-9-20(10-8-19)17-24-31-26(29-13-6-16-33-14-4-3-5-15-33)25-22-12-11-21(28(34)35-2)18-23(22)30-27(25)32-24/h7-10,12,18,21H,3-6,11,13-17H2,1-2H3,(H2,29,30,31,32)
InChIKeyXRGNCDDFMABXDB-UHFFFAOYSA-N
XLogP2.90
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714953
methyl 4-(3-piperidin-1-ylpropylamino)-2-(pyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71655817
methyl 2-(naphthalen-2-ylmethyl)-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate;2,2,2-trifluoroacetic acid
CID 71714952
7-methyl-2-[(3-methylphenyl)methyl]-N-(3-piperidin-1-ylpropyl)-7,9-dihydro-6H-indeno[2,1-d]pyrimidin-4-amine
CID 157288816
7-methyl-2-(naphthalen-2-ylmethyl)-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 159626125
2-[(3-bromophenyl)methyl]-7-methyl-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine
CID 160802541
11-benzyl-5-methyl-N-(3-piperidin-1-ylpropyl)-3,10,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-amine
CID 160556515
1-[4-(3-piperidin-1-ylpropylamino)-2-(pyridin-4-ylmethyl)-9H-indeno[2,1-d]pyrimidin-7-yl]ethanone
CID 149273487
methyl 2-methyl-6-(3-piperidin-1-ylpropylamino)pyridine-3-carboxylate
CID 133432183
methyl 2-benzyl-4-[ethyl(3-piperidin-1-ylpropyl)amino]-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 71714992
3-benzyl-7-methyl-N-(3-piperidin-1-ylpropyl)-5H-indeno[1,2-c]pyridin-1-amine;carbon dioxide
CID 158220237
2-amino-5-(2-methyltetrazol-5-yl)-3H-indene-1-carboxamide;2-benzyl-7-(2-methyltetrazol-5-yl)-N-(3-piperidin-1-ylpropyl)-9H-indeno[2,1-d]pyrimidin-4-amine;methyl 2-phenylacetate;3-piperidin-1-ylpropan-1-amine
CID 160530165

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate (CID 138630945) is methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)C1C=c2[nH]c3nc(Cc4ccc(C)cc4)nc(NCCCN4CCCCC4)c3c2=CC1.
What is the InChIKey of methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is XRGNCDDFMABXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-19-7-9-20(10-8-19)17-24-31-26(29-13-6-16-33-14-4-3-5-15-33)25-22-12-11-21(28(34)35-2)18-23(22)30-27(25)32-24/h7-10,12,18,21H,3-6,11,13-17H2,1-2H3,(H2,29,30,31,32).
What are the key properties of methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 473.62 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-7,9-dihydro-6H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 138630945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).