CID 156819384

C30H31IN5O2- — CID 156819384

IUPAC—
SMILESCC1C2=CC(CNC(=O)c3ccc4c(c3)[C@](C)(C#N)COC4)=C[I-]C=C2CCN1c1cncc(C2CC2)n1
InChIInChI=1S/C30H31IN5O2/c1-19-25-9-20(13-34-29(37)22-5-6-24-16-38-18-30(2,17-32)26(24)10-22)11-31-12-23(25)7-8-36(19)28-15-33-14-27(35-28)21-3-4-21/h5-6,9-12,14-15,19,21H,3-4,7-8,13,16,18H2,1-2H3,(H,34,37)/q-1/t19?,30-/m1/s1
InChIKeyNAWGRXASBASVDH-PPRAREMJSA-N
MW620.52 g/mol
LogP1.49
Rot. Bonds5

About CID 156819384

CID 156819384 (PubChem CID 156819384) has the molecular formula C30H31IN5O2- and a molecular weight of 620.52 g/mol.

Molecular Properties

Compound NameCID 156819384
PubChem CID156819384
Molecular FormulaC30H31IN5O2-
Molecular Weight620.52 g/mol
Exact Mass620.15
IUPAC Name—
SMILESCC1C2=CC(CNC(=O)c3ccc4c(c3)[C@](C)(C#N)COC4)=C[I-]C=C2CCN1c1cncc(C2CC2)n1
InChIInChI=1S/C30H31IN5O2/c1-19-25-9-20(13-34-29(37)22-5-6-24-16-38-18-30(2,17-32)26(24)10-22)11-31-12-23(25)7-8-36(19)28-15-33-14-27(35-28)21-3-4-21/h5-6,9-12,14-15,19,21H,3-4,7-8,13,16,18H2,1-2H3,(H,34,37)/q-1/t19?,30-/m1/s1
InChIKeyNAWGRXASBASVDH-PPRAREMJSA-N
XLogP1.49
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.52
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-cyano-4-methyl-N-[(2-piperidin-1-yl-1,6-naphthyridin-7-yl)methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819106
(4R)-4-cyano-4-methyl-N-[[2-(6-morpholin-4-yl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723825
4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxylic acid
CID 156818845
(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723718
(4R)-4-cyano-N-[[2-(4-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723457
N-[[2-(3-bromo-4-fluoropyrazol-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682247
(4R)-4-cyano-4-methyl-N-[[2-(2-morpholin-4-ylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723485
(4R)-4-cyano-4-methyl-N-[[2-(1-methylindazol-6-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 156819482
(4R)-4-cyano-N-[[2-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723733
(4R)-4-cyano-N-[[2-[3-(difluoromethoxy)-1-(oxetan-3-yl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 168723467
N-[[2-[6-(azetidin-1-yl)-2-pyridinyl]pyrazolo[4,3-c]pyridin-6-yl]methyl]-4-cyano-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 166682193
(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile
CID 156818540

Frequently Asked Questions

What is the IUPAC name of CID 156819384?
The IUPAC name of CID 156819384 (CID 156819384) is not available.
What is the SMILES notation for CID 156819384?
The canonical SMILES for CID 156819384 is CC1C2=CC(CNC(=O)c3ccc4c(c3)[C@](C)(C#N)COC4)=C[I-]C=C2CCN1c1cncc(C2CC2)n1.
What is the InChIKey of CID 156819384?
The InChIKey is NAWGRXASBASVDH-PPRAREMJSA-N. The full InChI is InChI=1S/C30H31IN5O2/c1-19-25-9-20(13-34-29(37)22-5-6-24-16-38-18-30(2,17-32)26(24)10-22)11-31-12-23(25)7-8-36(19)28-15-33-14-27(35-28)21-3-4-21/h5-6,9-12,14-15,19,21H,3-4,7-8,13,16,18H2,1-2H3,(H,34,37)/q-1/t19?,30-/m1/s1.
What are the key properties of CID 156819384?
CID 156819384 has a molecular weight of 620.52 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156819384 is sourced from PubChem (CID 156819384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).