2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile

C21H23N5O2S — CID 174702390

IUPAC2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile
SMILESCC1CCN(C=CCS(=O)(=O)CC#N)CC1c1cc[nH]c2cnc3nccc3c12
InChIInChI=1S/C21H23N5O2S/c1-15-5-10-26(9-2-11-29(27,28)12-6-22)14-18(15)16-3-7-23-19-13-25-21-17(20(16)19)4-8-24-21/h2-4,7-9,13,15,18,23H,5,10-12,14H2,1H3
InChIKeyDWGCMJLQAGZGDJ-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.99
Rot. Bonds5

About 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile

2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile (PubChem CID 174702390) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile
PubChem CID174702390
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile
SMILESCC1CCN(C=CCS(=O)(=O)CC#N)CC1c1cc[nH]c2cnc3nccc3c12
InChIInChI=1S/C21H23N5O2S/c1-15-5-10-26(9-2-11-29(27,28)12-6-22)14-18(15)16-3-7-23-19-13-25-21-17(20(16)19)4-8-24-21/h2-4,7-9,13,15,18,23H,5,10-12,14H2,1H3
InChIKeyDWGCMJLQAGZGDJ-UHFFFAOYSA-N
XLogP2.99
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyano-N-[6-methyl-1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide
CID 137076863
9-[4-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]cyclohexyl]-6H-pyrrolo[3,2-f][1,7]naphthyridine
CID 141349529
1-cyano-N-[1-(5,7,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)piperidin-3-yl]methanesulfonamide
CID 137124785
1-[2-[3-(methoxymethyl)pyrrolidin-1-yl]-5-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one
CID 174712346
1-cyano-N-[1-(5,7,11,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)pyrrolidin-3-yl]methanesulfonamide
CID 137024719
methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]boronamidic acid
CID 136610775
1-[2-[cyclopropyl(methyl)amino]-4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)cyclohexyl]propan-1-one
CID 174702373
N-[1-[2-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-4-yl]acetyl]piperidin-3-yl]methanesulfonamide
CID 137211045
N-[1-[2-[4-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperazin-1-yl]acetyl]piperidin-3-yl]methanesulfonamide
CID 137210975
1-[propan-2-yl-[[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]carbamoyl]amino]-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)pyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 136992732
3,3,3-trifluoro-N-methyl-N-piperidin-3-ylpropanamide;3,3,3-trifluoro-N-methyl-N-[1-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-3-yl]propanamide
CID 157406909
1-cyano-N-[1-(7H-pyrrolo[2,3-h][2,6]naphthyridin-1-yl)piperidin-3-yl]methanesulfonamide
CID 123551195

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile?
The IUPAC name of 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile (CID 174702390) is 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile?
The canonical SMILES for 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile is CC1CCN(C=CCS(=O)(=O)CC#N)CC1c1cc[nH]c2cnc3nccc3c12.
What is the InChIKey of 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile?
The InChIKey is DWGCMJLQAGZGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-15-5-10-26(9-2-11-29(27,28)12-6-22)14-18(15)16-3-7-23-19-13-25-21-17(20(16)19)4-8-24-21/h2-4,7-9,13,15,18,23H,5,10-12,14H2,1H3.
What are the key properties of 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile?
2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile has a molecular weight of 409.52 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-methyl-3-(6H-pyrrolo[3,2-f][1,7]naphthyridin-9-yl)piperidin-1-yl]prop-2-enylsulfonyl]acetonitrile is sourced from PubChem (CID 174702390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).