[8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate

C31H30ClN4O7P — CID 118261716

IUPAC[8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate
SMILESCc1c[nH]c2c1C13CC1CN(C(=O)C14CC(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)(C1)C4)C3=CC2=O
InChIInChI=1S/C31H30ClN4O7P/c1-14-7-34-26-20(43-44(40,41)42)3-18-23(22(14)26)16(6-32)9-35(18)27(38)29-11-30(12-29,13-29)28(39)36-10-17-5-31(17)21(36)4-19(37)25-24(31)15(2)8-33-25/h3-4,7-8,16-17,33-34H,5-6,9-13H2,1-2H3,(H2,40,41,42)
InChIKeyYGJJSEQCMDMNEC-UHFFFAOYSA-N
MW637.03 g/mol
LogP4.30
Rot. Bonds5

About [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate

[8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate (PubChem CID 118261716) has the molecular formula C31H30ClN4O7P and a molecular weight of 637.03 g/mol. Its IUPAC name is [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate
PubChem CID118261716
Molecular FormulaC31H30ClN4O7P
Molecular Weight637.03 g/mol
Exact Mass636.15
IUPAC Name[8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate
SMILESCc1c[nH]c2c1C13CC1CN(C(=O)C14CC(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)(C1)C4)C3=CC2=O
InChIInChI=1S/C31H30ClN4O7P/c1-14-7-34-26-20(43-44(40,41)42)3-18-23(22(14)26)16(6-32)9-35(18)27(38)29-11-30(12-29,13-29)28(39)36-10-17-5-31(17)21(36)4-19(37)25-24(31)15(2)8-33-25/h3-4,7-8,16-17,33-34H,5-6,9-13H2,1-2H3,(H2,40,41,42)
InChIKeyYGJJSEQCMDMNEC-UHFFFAOYSA-N
XLogP4.30
TPSA156.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.03
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate?
The IUPAC name of [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate (CID 118261716) is [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate.
What is the SMILES notation for [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate?
The canonical SMILES for [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate is Cc1c[nH]c2c1C13CC1CN(C(=O)C14CC(C(=O)N5CC(CCl)c6c5cc(OP(=O)(O)O)c5[nH]cc(C)c65)(C1)C4)C3=CC2=O.
What is the InChIKey of [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate?
The InChIKey is YGJJSEQCMDMNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN4O7P/c1-14-7-34-26-20(43-44(40,41)42)3-18-23(22(14)26)16(6-32)9-35(18)27(38)29-11-30(12-29,13-29)28(39)36-10-17-5-31(17)21(36)4-19(37)25-24(31)15(2)8-33-25/h3-4,7-8,16-17,33-34H,5-6,9-13H2,1-2H3,(H2,40,41,42).
What are the key properties of [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate?
[8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate has a molecular weight of 637.03 g/mol, XLogP of 4.30, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(chloromethyl)-1-methyl-6-[3-(3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl)bicyclo[1.1.1]pentane-1-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] dihydrogen phosphate is sourced from PubChem (CID 118261716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).