(Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine

C38H48N6 — CID 144594030

IUPAC(Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine
SMILESCCN[C@H](/C=C(\NCN)c1ccc(-c2ccc(-c3ccc4nc(C5CCCN5)[nH]c4c3)c3c2C2(CCCC2)CC3)cc1)CC
InChIInChI=1S/C38H48N6/c1-3-28(40-4-2)23-34(42-24-39)26-11-9-25(10-12-26)30-15-14-29(31-17-20-38(36(30)31)18-5-6-19-38)27-13-16-32-35(22-27)44-37(43-32)33-8-7-21-41-33/h9-16,22-23,28,33,40-42H,3-8,17-21,24,39H2,1-2H3,(H,43,44)/b34-23-/t28-,33?/m0/s1
InChIKeyNJIVIAAUTNNBOR-GHZWFYMDSA-N
MW588.84 g/mol
LogP7.31
Rot. Bonds10

About (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine

(Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine (PubChem CID 144594030) has the molecular formula C38H48N6 and a molecular weight of 588.84 g/mol. Its IUPAC name is (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine
PubChem CID144594030
Molecular FormulaC38H48N6
Molecular Weight588.84 g/mol
Exact Mass588.39
IUPAC Name(Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine
SMILESCCN[C@H](/C=C(\NCN)c1ccc(-c2ccc(-c3ccc4nc(C5CCCN5)[nH]c4c3)c3c2C2(CCCC2)CC3)cc1)CC
InChIInChI=1S/C38H48N6/c1-3-28(40-4-2)23-34(42-24-39)26-11-9-25(10-12-26)30-15-14-29(31-17-20-38(36(30)31)18-5-6-19-38)27-13-16-32-35(22-27)44-37(43-32)33-8-7-21-41-33/h9-16,22-23,28,33,40-42H,3-8,17-21,24,39H2,1-2H3,(H,43,44)/b34-23-/t28-,33?/m0/s1
InChIKeyNJIVIAAUTNNBOR-GHZWFYMDSA-N
XLogP7.31
TPSA90.79 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 57.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine with MolForge

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Related Compounds

2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole
CID 90137312
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-(1-methylpyrrolidin-2-yl)-6-[7-[4-[2-(1-methylpyrrolidin-2-yl)-4,5-dihydro-1H-imidazol-5-yl]phenyl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]-1H-benzimidazole
CID 144594020
methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 118319153
tert-butyl 2-[6-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 118319111
6-pyridin-4-yl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 67062568
methyl N-[(2S)-1-[(2S)-2-[4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,3-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 144593958
methyl N-[1-[2-[4-[4-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123502661
2,3-bis(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)quinoline
CID 175282242
methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[7-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]spiro[2,3-dihydroindene-1,1'-cyclobutane]-4-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 129144321
2-[(2S)-pyrrolidin-2-yl]-6-[2-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazole
CID 59236993
methyl N-[(2S)-1-[(3S)-3-[5-[4-[7-[2-[(3R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-benzimidazol-5-yl]spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118319148

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine?
The IUPAC name of (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine (CID 144594030) is (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine.
What is the SMILES notation for (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine?
The canonical SMILES for (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine is CCN[C@H](/C=C(\NCN)c1ccc(-c2ccc(-c3ccc4nc(C5CCCN5)[nH]c4c3)c3c2C2(CCCC2)CC3)cc1)CC.
What is the InChIKey of (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine?
The InChIKey is NJIVIAAUTNNBOR-GHZWFYMDSA-N. The full InChI is InChI=1S/C38H48N6/c1-3-28(40-4-2)23-34(42-24-39)26-11-9-25(10-12-26)30-15-14-29(31-17-20-38(36(30)31)18-5-6-19-38)27-13-16-32-35(22-27)44-37(43-32)33-8-7-21-41-33/h9-16,22-23,28,33,40-42H,3-8,17-21,24,39H2,1-2H3,(H,43,44)/b34-23-/t28-,33?/m0/s1.
What are the key properties of (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine?
(Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine has a molecular weight of 588.84 g/mol, XLogP of 7.31, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-1-N-(aminomethyl)-3-N-ethyl-1-[4-[7-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]pent-1-ene-1,3-diamine is sourced from PubChem (CID 144594030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).