benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate

C30H31N5O3 — CID 71275105

IUPACbenzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate
SMILESCC1(CO)CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCN(C(=O)OCc2ccccc2)C3)CC1
InChIInChI=1S/C30H31N5O3/c1-30(20-36)12-15-33(16-13-30)28-24-18-34(29(37)38-19-21-7-3-2-4-8-21)14-11-22(24)23(17-31)27-32-25-9-5-6-10-26(25)35(27)28/h2-10,36H,11-16,18-20H2,1H3
InChIKeyJXFWZVNICSEVRT-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.65
Rot. Bonds4

About benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate

benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate (PubChem CID 71275105) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate
PubChem CID71275105
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Namebenzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate
SMILESCC1(CO)CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCN(C(=O)OCc2ccccc2)C3)CC1
InChIInChI=1S/C30H31N5O3/c1-30(20-36)12-15-33(16-13-30)28-24-18-34(29(37)38-19-21-7-3-2-4-8-21)14-11-22(24)23(17-31)27-32-25-9-5-6-10-26(25)35(27)28/h2-10,36H,11-16,18-20H2,1H3
InChIKeyJXFWZVNICSEVRT-UHFFFAOYSA-N
XLogP4.65
TPSA94.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethyl-1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3-(oxan-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162333710
16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274939
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 662001
16-[4-(hydroxymethyl)-4-(methoxymethyl)piperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide
CID 71275222
16-[4-cyano-4-(hydroxymethyl)piperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carboxamide
CID 71276920
1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-2-methylsulfinylpyrido[1,2-a]benzimidazole-4-carboxamide;hydrochloride
CID 162331424
16-(4-pyridin-4-ylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274929
16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1042673
16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
CID 161422594
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 3747471
2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456
16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 4747564

Frequently Asked Questions

What is the IUPAC name of benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate?
The IUPAC name of benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate (CID 71275105) is benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate.
What is the SMILES notation for benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate?
The canonical SMILES for benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate is CC1(CO)CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCN(C(=O)OCc2ccccc2)C3)CC1.
What is the InChIKey of benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate?
The InChIKey is JXFWZVNICSEVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-30(20-36)12-15-33(16-13-30)28-24-18-34(29(37)38-19-21-7-3-2-4-8-21)14-11-22(24)23(17-31)27-32-25-9-5-6-10-26(25)35(27)28/h2-10,36H,11-16,18-20H2,1H3.
What are the key properties of benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate?
benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-cyano-12-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-2-carboxylate is sourced from PubChem (CID 71275105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).