N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine

C41H56N6 — CID 143513050

IUPACN-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine
SMILESC=C(CC1(C(C)C)CC1)NC(C1=CC2=CC=CNC2[C@@H](N2CCN(C(=C)CC3CCCC3)CC2)c2ccc(C)cc21)c1cncn1C
InChIInChI=1S/C41H56N6/c1-28(2)41(15-16-41)25-30(4)44-39(37-26-42-27-45(37)6)36-24-33-12-9-17-43-38(33)40(34-14-13-29(3)22-35(34)36)47-20-18-46(19-21-47)31(5)23-32-10-7-8-11-32/h9,12-14,17,22,24,26-28,32,38-40,43-44H,4-5,7-8,10-11,15-16,18-21,23,25H2,1-3,6H3/t38?,39?,40-/m0/s1
InChIKeyZDIUUFLROUKLJZ-FFXSEXPZSA-N
MW632.94 g/mol
LogP7.96
Rot. Bonds11

About N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine

N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine (PubChem CID 143513050) has the molecular formula C41H56N6 and a molecular weight of 632.94 g/mol. Its IUPAC name is N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine.

Molecular Properties

Compound NameN-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine
PubChem CID143513050
Molecular FormulaC41H56N6
Molecular Weight632.94 g/mol
Exact Mass632.46
IUPAC NameN-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine
SMILESC=C(CC1(C(C)C)CC1)NC(C1=CC2=CC=CNC2[C@@H](N2CCN(C(=C)CC3CCCC3)CC2)c2ccc(C)cc21)c1cncn1C
InChIInChI=1S/C41H56N6/c1-28(2)41(15-16-41)25-30(4)44-39(37-26-42-27-45(37)6)36-24-33-12-9-17-43-38(33)40(34-14-13-29(3)22-35(34)36)47-20-18-46(19-21-47)31(5)23-32-10-7-8-11-32/h9,12-14,17,22,24,26-28,32,38-40,43-44H,4-5,7-8,10-11,15-16,18-21,23,25H2,1-3,6H3/t38?,39?,40-/m0/s1
InChIKeyZDIUUFLROUKLJZ-FFXSEXPZSA-N
XLogP7.96
TPSA48.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.94
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine?
The IUPAC name of N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine (CID 143513050) is N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine.
What is the SMILES notation for N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine?
The canonical SMILES for N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine is C=C(CC1(C(C)C)CC1)NC(C1=CC2=CC=CNC2[C@@H](N2CCN(C(=C)CC3CCCC3)CC2)c2ccc(C)cc21)c1cncn1C.
What is the InChIKey of N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine?
The InChIKey is ZDIUUFLROUKLJZ-FFXSEXPZSA-N. The full InChI is InChI=1S/C41H56N6/c1-28(2)41(15-16-41)25-30(4)44-39(37-26-42-27-45(37)6)36-24-33-12-9-17-43-38(33)40(34-14-13-29(3)22-35(34)36)47-20-18-46(19-21-47)31(5)23-32-10-7-8-11-32/h9,12-14,17,22,24,26-28,32,38-40,43-44H,4-5,7-8,10-11,15-16,18-21,23,25H2,1-3,6H3/t38?,39?,40-/m0/s1.
What are the key properties of N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine?
N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine has a molecular weight of 632.94 g/mol, XLogP of 7.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2-[4-(3-cyclopentylprop-1-en-2-yl)piperazin-1-yl]-13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaen-10-yl]-(3-methylimidazol-4-yl)methyl]-3-(1-propan-2-ylcyclopropyl)prop-1-en-2-amine is sourced from PubChem (CID 143513050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).