N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine

C24H27ClN10O — CID 151048844

IUPACN-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine
SMILESClc1ccc(-n2cnnn2)c(/C=C/CN2C[C@@H](N3CCOCC3)C[C@H]2Nc2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C24H27ClN10O/c25-18-3-6-23(35-16-26-30-32-35)17(12-18)2-1-7-34-15-20(33-8-10-36-11-9-33)14-24(34)27-19-4-5-21-22(13-19)29-31-28-21/h1-6,12-13,16,20,24,27H,7-11,14-15H2,(H,28,29,31)/b2-1+/t20-,24-/m0/s1
InChIKeyMDRKDYBMOIVYHC-NNRNDHGLSA-N
MW507.00 g/mol
LogP2.44
Rot. Bonds7

About N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine

N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine (PubChem CID 151048844) has the molecular formula C24H27ClN10O and a molecular weight of 507.00 g/mol. Its IUPAC name is N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine.

Molecular Properties

Compound NameN-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine
PubChem CID151048844
Molecular FormulaC24H27ClN10O
Molecular Weight507.00 g/mol
Exact Mass506.21
IUPAC NameN-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine
SMILESClc1ccc(-n2cnnn2)c(/C=C/CN2C[C@@H](N3CCOCC3)C[C@H]2Nc2ccc3n[nH]nc3c2)c1
InChIInChI=1S/C24H27ClN10O/c25-18-3-6-23(35-16-26-30-32-35)17(12-18)2-1-7-34-15-20(33-8-10-36-11-9-33)14-24(34)27-19-4-5-21-22(13-19)29-31-28-21/h1-6,12-13,16,20,24,27H,7-11,14-15H2,(H,28,29,31)/b2-1+/t20-,24-/m0/s1
InChIKeyMDRKDYBMOIVYHC-NNRNDHGLSA-N
XLogP2.44
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.00
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 118107738
(2S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 122496419
N-(3-chlorophenyl)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-ylpyrrolidine-2-carboxamide
CID 140675240
(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfonylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide
CID 90023496
1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide
CID 130216692
1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-4-morpholin-4-yl-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 123902233
(E)-1-[(2S,4S)-2-[2-(3-chlorophenyl)acetyl]-4-morpholin-4-ylpyrrolidin-1-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 157246472
1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide
CID 123513844
(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenyl-4-(4-sulfamoylpiperazin-1-yl)pyrrolidine-2-carboxamide
CID 90024025
4-[[5-(4-aminopiperidin-1-yl)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-3-methylpiperidine-2-carbonyl]amino]benzoic acid
CID 123940115
(2R)-4-[5-chloro-2-(tetrazol-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 125118625
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]amino]benzoic acid
CID 166634137

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine?
The IUPAC name of N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine (CID 151048844) is N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine.
What is the SMILES notation for N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine?
The canonical SMILES for N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine is Clc1ccc(-n2cnnn2)c(/C=C/CN2C[C@@H](N3CCOCC3)C[C@H]2Nc2ccc3n[nH]nc3c2)c1.
What is the InChIKey of N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine?
The InChIKey is MDRKDYBMOIVYHC-NNRNDHGLSA-N. The full InChI is InChI=1S/C24H27ClN10O/c25-18-3-6-23(35-16-26-30-32-35)17(12-18)2-1-7-34-15-20(33-8-10-36-11-9-33)14-24(34)27-19-4-5-21-22(13-19)29-31-28-21/h1-6,12-13,16,20,24,27H,7-11,14-15H2,(H,28,29,31)/b2-1+/t20-,24-/m0/s1.
What are the key properties of N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine?
N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine has a molecular weight of 507.00 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enyl]-4-morpholin-4-ylpyrrolidin-2-yl]-2H-benzotriazol-5-amine is sourced from PubChem (CID 151048844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).