1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile

C36H44N6 — CID 155266514

IUPAC1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(CN[C@H]2C[C@@H]2c2cccc(C3CCn4c(CNCC5(CN[C@H]6C[C@@H]6c6ccccc6)CC5)cnc43)c2)CCC1
InChIInChI=1S/C36H44N6/c37-21-35(11-5-12-35)23-40-33-18-31(33)27-9-4-8-26(16-27)29-10-15-42-28(20-39-34(29)42)19-38-22-36(13-14-36)24-41-32-17-30(32)25-6-2-1-3-7-25/h1-4,6-9,16,20,29-33,38,40-41H,5,10-15,17-19,22-24H2/t29?,30-,31-,32+,33+/m1/s1
InChIKeyLCZOIBUUCSLAHK-RHEHFXCJSA-N
MW560.79 g/mol
LogP5.57
Rot. Bonds13

About 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile

1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile (PubChem CID 155266514) has the molecular formula C36H44N6 and a molecular weight of 560.79 g/mol. Its IUPAC name is 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile
PubChem CID155266514
Molecular FormulaC36H44N6
Molecular Weight560.79 g/mol
Exact Mass560.36
IUPAC Name1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile
SMILESN#CC1(CN[C@H]2C[C@@H]2c2cccc(C3CCn4c(CNCC5(CN[C@H]6C[C@@H]6c6ccccc6)CC5)cnc43)c2)CCC1
InChIInChI=1S/C36H44N6/c37-21-35(11-5-12-35)23-40-33-18-31(33)27-9-4-8-26(16-27)29-10-15-42-28(20-39-34(29)42)19-38-22-36(13-14-36)24-41-32-17-30(32)25-6-2-1-3-7-25/h1-4,6-9,16,20,29-33,38,40-41H,5,10-15,17-19,22-24H2/t29?,30-,31-,32+,33+/m1/s1
InChIKeyLCZOIBUUCSLAHK-RHEHFXCJSA-N
XLogP5.57
TPSA77.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.79
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile (CID 155266514) is 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile is N#CC1(CN[C@H]2C[C@@H]2c2cccc(C3CCn4c(CNCC5(CN[C@H]6C[C@@H]6c6ccccc6)CC5)cnc43)c2)CCC1.
What is the InChIKey of 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile?
The InChIKey is LCZOIBUUCSLAHK-RHEHFXCJSA-N. The full InChI is InChI=1S/C36H44N6/c37-21-35(11-5-12-35)23-40-33-18-31(33)27-9-4-8-26(16-27)29-10-15-42-28(20-39-34(29)42)19-38-22-36(13-14-36)24-41-32-17-30(32)25-6-2-1-3-7-25/h1-4,6-9,16,20,29-33,38,40-41H,5,10-15,17-19,22-24H2/t29?,30-,31-,32+,33+/m1/s1.
What are the key properties of 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile?
1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile has a molecular weight of 560.79 g/mol, XLogP of 5.57, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(1S,2R)-2-[3-[3-[[[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]phenyl]cyclopropyl]amino]methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155266514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).