(2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide

C18H30N4O — CID 95218136

IUPAC(2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCC1)N(C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C18H30N4O/c1-13(18(23)19-14-8-6-7-9-14)22(2)12-17-15-10-4-3-5-11-16(15)20-21-17/h13-14H,3-12H2,1-2H3,(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyMPZRSJXMLQDYII-ZDUSSCGKSA-N
MW318.47 g/mol
LogP2.56
Rot. Bonds5

About (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide

(2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide (PubChem CID 95218136) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide
PubChem CID95218136
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name(2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide
SMILESC[C@@H](C(=O)NC1CCCC1)N(C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C18H30N4O/c1-13(18(23)19-14-8-6-7-9-14)22(2)12-17-15-10-4-3-5-11-16(15)20-21-17/h13-14H,3-12H2,1-2H3,(H,19,23)(H,20,21)/t13-/m0/s1
InChIKeyMPZRSJXMLQDYII-ZDUSSCGKSA-N
XLogP2.56
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide (CID 95218136) is (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide is C[C@@H](C(=O)NC1CCCC1)N(C)Cc1n[nH]c2c1CCCCC2.
What is the InChIKey of (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide?
The InChIKey is MPZRSJXMLQDYII-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30N4O/c1-13(18(23)19-14-8-6-7-9-14)22(2)12-17-15-10-4-3-5-11-16(15)20-21-17/h13-14H,3-12H2,1-2H3,(H,19,23)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide?
(2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide has a molecular weight of 318.47 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl(methyl)amino]propanamide is sourced from PubChem (CID 95218136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).