3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide

C23H24N4O4 — CID 93058191

IUPAC3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)N[C@H](C)c4ccccc4)cnc3c2cc1OC
InChIInChI=1S/C23H24N4O4/c1-14(15-7-5-4-6-8-15)25-20(28)9-10-27-13-24-21-16-11-18(30-2)19(31-3)12-17(16)26-22(21)23(27)29/h4-8,11-14,26H,9-10H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyHQZQSOQDTJKWAE-CQSZACIVSA-N
MW420.47 g/mol
LogP3.16
Rot. Bonds7

About 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide

3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 93058191) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

Compound Name3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
PubChem CID93058191
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
SMILESCOc1cc2[nH]c3c(=O)n(CCC(=O)N[C@H](C)c4ccccc4)cnc3c2cc1OC
InChIInChI=1S/C23H24N4O4/c1-14(15-7-5-4-6-8-15)25-20(28)9-10-27-13-24-21-16-11-18(30-2)19(31-3)12-17(16)26-22(21)23(27)29/h4-8,11-14,26H,9-10H2,1-3H3,(H,25,28)/t14-/m1/s1
InChIKeyHQZQSOQDTJKWAE-CQSZACIVSA-N
XLogP3.16
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 51691496
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(2-phenylethyl)propanamide
CID 53028239
N-[(2-chlorophenyl)methyl]-3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)propanamide
CID 53028242
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1-phenylethyl)butanamide
CID 46657700
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 53028303
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-ethoxyphenyl)propanamide
CID 30849215
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-methylcyclohexyl)propanamide
CID 53028252
3-(4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-propan-2-ylpropanamide
CID 53028163
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 30849242
3-(8-methyl-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 30848863
2-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 30849236
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)propanamide
CID 18134744

Frequently Asked Questions

What is the IUPAC name of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
The IUPAC name of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide (CID 93058191) is 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide.
What is the SMILES notation for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
The canonical SMILES for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide is COc1cc2[nH]c3c(=O)n(CCC(=O)N[C@H](C)c4ccccc4)cnc3c2cc1OC.
What is the InChIKey of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
The InChIKey is HQZQSOQDTJKWAE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-14(15-7-5-4-6-8-15)25-20(28)9-10-27-13-24-21-16-11-18(30-2)19(31-3)12-17(16)26-22(21)23(27)29/h4-8,11-14,26H,9-10H2,1-3H3,(H,25,28)/t14-/m1/s1.
What are the key properties of 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide?
3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 420.47 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,8-dimethoxy-4-oxo-5H-pyrimido[5,4-b]indol-3-yl)-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 93058191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).