(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one

C31H34ClN3O5 — CID 138633267

IUPAC(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one
SMILESCOc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(O)c1ccccc31)NC[C@@H]1CCCCN1C2=O
InChIInChI=1S/C31H34ClN3O5/c1-39-27-13-23-24(33-17-20-7-4-5-11-34(20)31(23)38)14-28(27)40-12-6-10-29(37)35-18-19(16-32)30-22-9-3-2-8-21(22)26(36)15-25(30)35/h2-3,8-9,13-15,19-20,33,36H,4-7,10-12,16-18H2,1H3/t19-,20+/m1/s1
InChIKeyWRYGKYCXYYLNNG-UXHICEINSA-N
MW564.08 g/mol
LogP5.50
Rot. Bonds7

About (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one

(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one (PubChem CID 138633267) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one.

Molecular Properties

Compound Name(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one
PubChem CID138633267
Molecular FormulaC31H34ClN3O5
Molecular Weight564.08 g/mol
Exact Mass563.22
IUPAC Name(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one
SMILESCOc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(O)c1ccccc31)NC[C@@H]1CCCCN1C2=O
InChIInChI=1S/C31H34ClN3O5/c1-39-27-13-23-24(33-17-20-7-4-5-11-34(20)31(23)38)14-28(27)40-12-6-10-29(37)35-18-19(16-32)30-22-9-3-2-8-21(22)26(36)15-25(30)35/h2-3,8-9,13-15,19-20,33,36H,4-7,10-12,16-18H2,1H3/t19-,20+/m1/s1
InChIKeyWRYGKYCXYYLNNG-UXHICEINSA-N
XLogP5.50
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.08
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The IUPAC name of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one (CID 138633267) is (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one.
What is the SMILES notation for (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The canonical SMILES for (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one is COc1cc2c(cc1OCCCC(=O)N1C[C@@H](CCl)c3c1cc(O)c1ccccc31)NC[C@@H]1CCCCN1C2=O.
What is the InChIKey of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The InChIKey is WRYGKYCXYYLNNG-UXHICEINSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-39-27-13-23-24(33-17-20-7-4-5-11-34(20)31(23)38)14-28(27)40-12-6-10-29(37)35-18-19(16-32)30-22-9-3-2-8-21(22)26(36)15-25(30)35/h2-3,8-9,13-15,19-20,33,36H,4-7,10-12,16-18H2,1H3/t19-,20+/m1/s1.
What are the key properties of (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one?
(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one has a molecular weight of 564.08 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[4-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-12-one is sourced from PubChem (CID 138633267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).