CID 144634275

C37H42N6S2 — CID 144634275

IUPAC—
SMILESCC1CNC(c2ncc(-c3ccc(-c4ccc(-c5ccc6nc(C7CC(C)CN7)[nH]c6c5)c5c4C4CCC4C5)cc3)[nH]2)C1.SS
InChIInChI=1S/C37H40N6.H2S2/c1-20-13-32(38-17-20)36-40-19-34(43-36)23-5-3-22(4-6-23)27-11-10-26(29-15-24-7-9-28(24)35(27)29)25-8-12-30-31(16-25)42-37(41-30)33-14-21(2)18-39-33;1-2/h3-6,8,10-12,16,19-21,24,28,32-33,38-39H,7,9,13-15,17-18H2,1-2H3,(H,40,43)(H,41,42);1-2H
InChIKeyJYHVRSVBSJJKRP-UHFFFAOYSA-N
MW634.92 g/mol
LogP8.44
Rot. Bonds5

About CID 144634275

CID 144634275 (PubChem CID 144634275) has the molecular formula C37H42N6S2 and a molecular weight of 634.92 g/mol.

Molecular Properties

Compound NameCID 144634275
PubChem CID144634275
Molecular FormulaC37H42N6S2
Molecular Weight634.92 g/mol
Exact Mass634.29
IUPAC Name—
SMILESCC1CNC(c2ncc(-c3ccc(-c4ccc(-c5ccc6nc(C7CC(C)CN7)[nH]c6c5)c5c4C4CCC4C5)cc3)[nH]2)C1.SS
InChIInChI=1S/C37H40N6.H2S2/c1-20-13-32(38-17-20)36-40-19-34(43-36)23-5-3-22(4-6-23)27-11-10-26(29-15-24-7-9-28(24)35(27)29)25-8-12-30-31(16-25)42-37(41-30)33-14-21(2)18-39-33;1-2/h3-6,8,10-12,16,19-21,24,28,32-33,38-39H,7,9,13-15,17-18H2,1-2H3,(H,40,43)(H,41,42);1-2H
InChIKeyJYHVRSVBSJJKRP-UHFFFAOYSA-N
XLogP8.44
TPSA81.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.92
LogP ≤ 58.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,4S)-4-methylpyrrolidin-2-yl]-6-[6-[6-[2-[(2S,4S)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-benzimidazole
CID 90385530
6-[3-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-1H-benzimidazole
CID 159579342
2-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]quinoxaline
CID 131967498
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-4,4-difluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]phenyl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90201647
2-[(2S)-pyrrolidin-2-yl]-6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazole
CID 59450040
(3R,5S)-5-[5-[4-[4-[2-[(2S,4R)-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-3-ol
CID 59669031
methyl N-[(2S)-1-[(2S)-2-[6-[3-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-6-yl]-1H-benzimidazol-2-yl]azocan-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144634142
4-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-7-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[3H-indene-2,1'-cyclopentane]-1-one
CID 90137531
2-[(2S)-pyrrolidin-2-yl]-6-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-benzimidazole
CID 66982264
methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-2,2a,7,7a-tetrahydro-1H-cyclobuta[a]inden-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90201653
2-[(2S,4S)-4-methylpyrrolidin-2-yl]-5-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazole
CID 90054183
methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)propanoyl]piperidin-2-yl]-3H-benzimidazol-5-yl]-10-methyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-3-yl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123243176

Frequently Asked Questions

What is the IUPAC name of CID 144634275?
The IUPAC name of CID 144634275 (CID 144634275) is not available.
What is the SMILES notation for CID 144634275?
The canonical SMILES for CID 144634275 is CC1CNC(c2ncc(-c3ccc(-c4ccc(-c5ccc6nc(C7CC(C)CN7)[nH]c6c5)c5c4C4CCC4C5)cc3)[nH]2)C1.SS.
What is the InChIKey of CID 144634275?
The InChIKey is JYHVRSVBSJJKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6.H2S2/c1-20-13-32(38-17-20)36-40-19-34(43-36)23-5-3-22(4-6-23)27-11-10-26(29-15-24-7-9-28(24)35(27)29)25-8-12-30-31(16-25)42-37(41-30)33-14-21(2)18-39-33;1-2/h3-6,8,10-12,16,19-21,24,28,32-33,38-39H,7,9,13-15,17-18H2,1-2H3,(H,40,43)(H,41,42);1-2H.
What are the key properties of CID 144634275?
CID 144634275 has a molecular weight of 634.92 g/mol, XLogP of 8.44, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144634275 is sourced from PubChem (CID 144634275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).