N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide

C25H32Cl2N4O2 — CID 70267659

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCC1CCCN1C(=O)NCc1ccc(Cl)cc1Cl)NC12CC3C[C@@H]4C[C@@H](C1)CC32C4
InChIInChI=1S/C25H32Cl2N4O2/c26-19-4-3-17(21(27)8-19)13-29-23(33)31-5-1-2-20(31)14-28-22(32)30-25-11-16-6-15-7-18(12-25)24(25,9-15)10-16/h3-4,8,15-16,18,20H,1-2,5-7,9-14H2,(H,29,33)(H2,28,30,32)/t15-,16+,18?,20?,24?,25?/m0/s1
InChIKeyBAGWQCPHLFMQMK-OBGIWLCFSA-N
MW491.46 g/mol
LogP4.94
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide

N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide (PubChem CID 70267659) has the molecular formula C25H32Cl2N4O2 and a molecular weight of 491.46 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide
PubChem CID70267659
Molecular FormulaC25H32Cl2N4O2
Molecular Weight491.46 g/mol
Exact Mass490.19
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCC1CCCN1C(=O)NCc1ccc(Cl)cc1Cl)NC12CC3C[C@@H]4C[C@@H](C1)CC32C4
InChIInChI=1S/C25H32Cl2N4O2/c26-19-4-3-17(21(27)8-19)13-29-23(33)31-5-1-2-20(31)14-28-22(32)30-25-11-16-6-15-7-18(12-25)24(25,9-15)10-16/h3-4,8,15-16,18,20H,1-2,5-7,9-14H2,(H,29,33)(H2,28,30,32)/t15-,16+,18?,20?,24?,25?/m0/s1
InChIKeyBAGWQCPHLFMQMK-OBGIWLCFSA-N
XLogP4.94
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1-adamantylcarbamoylamino)methyl]-N-(2,4-dichlorophenyl)pyrrolidine-1-carboxamide
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(2R)-2-(2-amino-2-oxoethyl)-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 126431385
N-[(2,4-dichlorophenyl)methyl]-2-[2-oxo-2-(1-tricyclo[5.3.1.03,9]undecanylamino)ethyl]piperidine-1-carboxamide
CID 70266571
(3R)-3-amino-N-[(2,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 126422673
(1S,3R)-N-[(2,4-dichlorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide
CID 72912147
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CID 70267962
N-[(2,4-dichlorophenyl)methyl]-3-(2-hydroxypropyl)morpholine-4-carboxamide
CID 86795720
1-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-[(2,4-dichlorophenyl)methyl]urea
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CID 124619820
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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide (CID 70267659) is N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide is O=C(NCC1CCCN1C(=O)NCc1ccc(Cl)cc1Cl)NC12CC3C[C@@H]4C[C@@H](C1)CC32C4.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide?
The InChIKey is BAGWQCPHLFMQMK-OBGIWLCFSA-N. The full InChI is InChI=1S/C25H32Cl2N4O2/c26-19-4-3-17(21(27)8-19)13-29-23(33)31-5-1-2-20(31)14-28-22(32)30-25-11-16-6-15-7-18(12-25)24(25,9-15)10-16/h3-4,8,15-16,18,20H,1-2,5-7,9-14H2,(H,29,33)(H2,28,30,32)/t15-,16+,18?,20?,24?,25?/m0/s1.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide has a molecular weight of 491.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[[[(1R,7S)-3-tetracyclo[5.3.1.03,9.05,9]undecanyl]carbamoylamino]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 70267659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).