(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

C18H26N8O2 — CID 72929298

IUPAC(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1nnnn1-c1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C18H26N8O2/c1-13-20-21-22-26(13)15-5-3-14(4-6-15)19-18(28)25-11-16(17(27)12-25)24-9-7-23(2)8-10-24/h3-6,16-17,27H,7-12H2,1-2H3,(H,19,28)/t16-,17-/m0/s1
InChIKeyRNMXHKUSCOLILL-IRXDYDNUSA-N
MW386.46 g/mol
LogP-0.20
Rot. Bonds3

About (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 72929298) has the molecular formula C18H26N8O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID72929298
Molecular FormulaC18H26N8O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1nnnn1-c1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)cc1
InChIInChI=1S/C18H26N8O2/c1-13-20-21-22-26(13)15-5-3-14(4-6-15)19-18(28)25-11-16(17(27)12-25)24-9-7-23(2)8-10-24/h3-6,16-17,27H,7-12H2,1-2H3,(H,19,28)/t16-,17-/m0/s1
InChIKeyRNMXHKUSCOLILL-IRXDYDNUSA-N
XLogP-0.20
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-hydroxy-N-[4-(5-methyltetrazol-1-yl)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 97286410
4-(3-methylphenyl)-N-[4-(5-methyltetrazol-1-yl)phenyl]piperazine-1-carboxamide
CID 118761754
(4aR,8aS)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carboxamide
CID 129344839
N-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140487
1-[4-(5-methyltetrazol-1-yl)phenyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
CID 125161705
2,3-dihydro-1H-inden-5-yl-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 110108414
(3R)-3-ethyl-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]piperidine-1-carboxamide
CID 95320044
3-[(3S,4R)-1-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133109614
(3S,4S)-N-(4-hexylphenyl)-3-hydroxy-4-morpholin-4-ylpyrrolidine-1-carboxamide
CID 74233887
N-(4-methylphenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
CID 134790678
N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
CID 108991074
5-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]-2-methylbenzoic acid
CID 106670762

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide (CID 72929298) is (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide is Cc1nnnn1-c1ccc(NC(=O)N2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)cc1.
What is the InChIKey of (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is RNMXHKUSCOLILL-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H26N8O2/c1-13-20-21-22-26(13)15-5-3-14(4-6-15)19-18(28)25-11-16(17(27)12-25)24-9-7-23(2)8-10-24/h3-6,16-17,27H,7-12H2,1-2H3,(H,19,28)/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 386.46 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)-N-[4-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 72929298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).