[(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate

C36H39ClN6O5 — CID 118261613

About [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate

[(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 118261613) has the molecular formula C36H39ClN6O5 and a molecular weight of 671.20 g/mol. Its IUPAC name is [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 118261613
• Molecular Formula: C36H39ClN6O5
• Molecular Weight: 671.20 g/mol
• Exact Mass: 670.27
• IUPAC Name: [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CNCCN(C)C(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)(C1)C2
• InChI: InChI=1S/C36H39ClN6O5/c1-18-11-40-30-24(48-33(47)41(4)6-5-38-3)7-22-27(26(18)30)20(10-37)13-42(22)31(45)34-15-35(16-34,17-34)32(46)43-14-21-9-36(21)25(43)8-23(44)29-28(36)19(2)12-39-29/h7-8,11-12,20-21,38-40H,5-6,9-10,13-17H2,1-4H3/t20-,21-,34?,35?,36+/m1/s1
• InChIKey: YILUIIRUZRLASG-WVARXURKSA-N
• XLogP: 4.48
• TPSA: 130.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.20
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 118261613) is [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]cc(C)c35)(C1)C2.

What is the InChIKey of [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is YILUIIRUZRLASG-WVARXURKSA-N. The full InChI is InChI=1S/C36H39ClN6O5/c1-18-11-40-30-24(48-33(47)41(4)6-5-38-3)7-22-27(26(18)30)20(10-37)13-42(22)31(45)34-15-35(16-34,17-34)32(46)43-14-21-9-36(21)25(43)8-23(44)29-28(36)19(2)12-39-29/h7-8,11-12,20-21,38-40H,5-6,9-10,13-17H2,1-4H3/t20-,21-,34?,35?,36+/m1/s1.

What are the key properties of [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate?

[(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 671.20 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-(chloromethyl)-1-methyl-6-[3-[(1R,12S)-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] N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 118261613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).