ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate

C27H35N7O3 — CID 51886928

IUPACethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4[C@@H]2CCCC(C)[C@@H]2C)C1
InChIInChI=1S/C27H35N7O3/c1-4-37-27(36)16-8-6-10-33(13-16)25-18(12-28)21-17-11-20(35)34(19-9-5-7-14(2)15(19)3)26(17)32-24(30)22(21)23(29)31-25/h14-16,19H,4-11,13H2,1-3H3,(H2,29,31)(H2,30,32)/t14?,15-,16+,19+/m0/s1
InChIKeyDTDWXPNNZDAXHI-MYFLLLLCSA-N
MW505.62 g/mol
LogP3.16
Rot. Bonds4

About ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate

ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate (PubChem CID 51886928) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate
PubChem CID51886928
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Nameethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4[C@@H]2CCCC(C)[C@@H]2C)C1
InChIInChI=1S/C27H35N7O3/c1-4-37-27(36)16-8-6-10-33(13-16)25-18(12-28)21-17-11-20(35)34(19-9-5-7-14(2)15(19)3)26(17)32-24(30)22(21)23(29)31-25/h14-16,19H,4-11,13H2,1-3H3,(H2,29,31)(H2,30,32)/t14?,15-,16+,19+/m0/s1
InChIKeyDTDWXPNNZDAXHI-MYFLLLLCSA-N
XLogP3.16
TPSA151.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

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CID 4542822
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
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ethyl (3S)-1-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate (CID 51886928) is ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4[C@@H]2CCCC(C)[C@@H]2C)C1.
What is the InChIKey of ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate?
The InChIKey is DTDWXPNNZDAXHI-MYFLLLLCSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-4-37-27(36)16-8-6-10-33(13-16)25-18(12-28)21-17-11-20(35)34(19-9-5-7-14(2)15(19)3)26(17)32-24(30)22(21)23(29)31-25/h14-16,19H,4-11,13H2,1-3H3,(H2,29,31)(H2,30,32)/t14?,15-,16+,19+/m0/s1.
What are the key properties of ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate?
ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[5,6-diamino-9-cyano-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-8-yl]piperidine-3-carboxylate is sourced from PubChem (CID 51886928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).