CID 158386217

C49H55N6O10PS2 — CID 158386217

IUPAC—
SMILESC=C1C[C@H]2C=Nc3cc(O)c(CO)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCP(=O)(CCC)CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(CO)cc3C(=O)N2C1.S=S
InChIInChI=1S/C35H41N4O7P.C14H14N2O3.S2/c1-5-8-47(43,9-6-45-31-15-29-27(13-24(31)21-40)34(41)38-19-22(2)11-25(38)17-36-29)10-7-46-33-16-30-28(14-32(33)44-4)35(42)39-20-23(3)12-26(39)18-37-30;1-8-2-10-5-15-12-4-13(18)9(7-17)3-11(12)14(19)16(10)6-8;1-2/h13-18,25-26,40H,2-3,5-12,19-21H2,1,4H3;3-5,10,17-18H,1-2,6-7H2;/t25-,26-,47?;10-;/m00./s1
InChIKeyGWKDTPIVLHJJOM-LJZSGFOXSA-N
MW983.12 g/mol
LogP6.76
Rot. Bonds13

About CID 158386217

CID 158386217 (PubChem CID 158386217) has the molecular formula C49H55N6O10PS2 and a molecular weight of 983.12 g/mol.

Molecular Properties

Compound NameCID 158386217
PubChem CID158386217
Molecular FormulaC49H55N6O10PS2
Molecular Weight983.12 g/mol
Exact Mass982.32
IUPAC Name—
SMILESC=C1C[C@H]2C=Nc3cc(O)c(CO)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCP(=O)(CCC)CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(CO)cc3C(=O)N2C1.S=S
InChIInChI=1S/C35H41N4O7P.C14H14N2O3.S2/c1-5-8-47(43,9-6-45-31-15-29-27(13-24(31)21-40)34(41)38-19-22(2)11-25(38)17-36-29)10-7-46-33-16-30-28(14-32(33)44-4)35(42)39-20-23(3)12-26(39)18-37-30;1-8-2-10-5-15-12-4-13(18)9(7-17)3-11(12)14(19)16(10)6-8;1-2/h13-18,25-26,40H,2-3,5-12,19-21H2,1,4H3;3-5,10,17-18H,1-2,6-7H2;/t25-,26-,47?;10-;/m00./s1
InChIKeyGWKDTPIVLHJJOM-LJZSGFOXSA-N
XLogP6.76
TPSA203.46 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.12
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-8-methylidene-3-propoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 77427552
3-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 145288068
2-methoxy-3-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20613233
2-methoxy-3-[3-[(2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 171429669
(6aS)-3-[2-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl-(2-hydroxyethylamino)phosphoryl]ethoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 134566351
(6aS)-3-[[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(bromomethyl)phenyl]methoxy]-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 153286514
(6aS)-3-hydroxy-2-methoxy-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one;S-[5-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-3-[2-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]pentyl] ethanethioate;S-[5-hydroxy-3-(2-hydroxyethyl)pentyl] ethanethioate
CID 159111749
3-[3-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methyl-8-methylidene-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 164799599
methyl 3-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propanoate
CID 59615968
3-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-5-propan-2-yl-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 172576588
6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbaldehyde
CID 177008200
(6aS)-3-[3-[[(6aS)-8-(difluoromethylidene)-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(difluoromethylidene)-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 11399432

Frequently Asked Questions

What is the IUPAC name of CID 158386217?
The IUPAC name of CID 158386217 (CID 158386217) is not available.
What is the SMILES notation for CID 158386217?
The canonical SMILES for CID 158386217 is C=C1C[C@H]2C=Nc3cc(O)c(CO)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCCP(=O)(CCC)CCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(CO)cc3C(=O)N2C1.S=S.
What is the InChIKey of CID 158386217?
The InChIKey is GWKDTPIVLHJJOM-LJZSGFOXSA-N. The full InChI is InChI=1S/C35H41N4O7P.C14H14N2O3.S2/c1-5-8-47(43,9-6-45-31-15-29-27(13-24(31)21-40)34(41)38-19-22(2)11-25(38)17-36-29)10-7-46-33-16-30-28(14-32(33)44-4)35(42)39-20-23(3)12-26(39)18-37-30;1-8-2-10-5-15-12-4-13(18)9(7-17)3-11(12)14(19)16(10)6-8;1-2/h13-18,25-26,40H,2-3,5-12,19-21H2,1,4H3;3-5,10,17-18H,1-2,6-7H2;/t25-,26-,47?;10-;/m00./s1.
What are the key properties of CID 158386217?
CID 158386217 has a molecular weight of 983.12 g/mol, XLogP of 6.76, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158386217 is sourced from PubChem (CID 158386217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).