(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide

C29H42N4O3 — CID 25266453

IUPAC(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C29H42N4O3/c1-36-26-7-3-2-5-24(26)32-13-11-31(12-14-32)10-8-30-27(34)25-6-4-9-33(25)28(35)29-18-21-15-22(19-29)17-23(16-21)20-29/h2-3,5,7,21-23,25H,4,6,8-20H2,1H3,(H,30,34)/t21?,22?,23?,25-,29?/m0/s1
InChIKeyGHNFSMCNEOEJIH-JIKPSSBFSA-N
MW494.68 g/mol
LogP3.14
Rot. Bonds7

About (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 25266453) has the molecular formula C29H42N4O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
PubChem CID25266453
Molecular FormulaC29H42N4O3
Molecular Weight494.68 g/mol
Exact Mass494.33
IUPAC Name(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C29H42N4O3/c1-36-26-7-3-2-5-24(26)32-13-11-31(12-14-32)10-8-30-27(34)25-6-4-9-33(25)28(35)29-18-21-15-22(19-29)17-23(16-21)20-29/h2-3,5,7,21-23,25H,4,6,8-20H2,1H3,(H,30,34)/t21?,22?,23?,25-,29?/m0/s1
InChIKeyGHNFSMCNEOEJIH-JIKPSSBFSA-N
XLogP3.14
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 9819571
Nbump
CID 64622
N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]tricyclo[3.3.1.13,7]decane-1-carboxamide Dihydrochloride
CID 45265256
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide
CID 9999318
8-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-8-aza-spiro[4.5]decan-7-one
CID 11303253
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.2]octane-2-carboxamide
CID 15818986
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexanecarboxamide
CID 44276536
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 44458577
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 44458662
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxamide
CID 44458700
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 44458787
(5S)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]tricyclo[3.3.1.03,7]nonane-3-carboxamide;dihydrochloride
CID 45262364

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide (CID 25266453) is (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide is COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is GHNFSMCNEOEJIH-JIKPSSBFSA-N. The full InChI is InChI=1S/C29H42N4O3/c1-36-26-7-3-2-5-24(26)32-13-11-31(12-14-32)10-8-30-27(34)25-6-4-9-33(25)28(35)29-18-21-15-22(19-29)17-23(16-21)20-29/h2-3,5,7,21-23,25H,4,6,8-20H2,1H3,(H,30,34)/t21?,22?,23?,25-,29?/m0/s1.
What are the key properties of (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(adamantane-1-carbonyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25266453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).