(3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

C15H22N6O — CID 129264762

IUPAC(3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1ccc(NC)nc1)c1nn[nH]n1
InChIInChI=1S/C15H22N6O/c1-9(2)14(10(3)22)12(15-18-20-21-19-15)7-11-5-6-13(16-4)17-8-11/h5-6,8-9,12,14,22H,3,7H2,1-2,4H3,(H,16,17)(H,18,19,20,21)/t12-,14+/m0/s1
InChIKeyTZHZJAJTAQZKAV-GXTWGEPZSA-N
MW302.38 g/mol
LogP2.31
Rot. Bonds7

About (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol

(3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (PubChem CID 129264762) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.

Molecular Properties

Compound Name(3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
PubChem CID129264762
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol
SMILESC=C(O)[C@@H](C(C)C)[C@H](Cc1ccc(NC)nc1)c1nn[nH]n1
InChIInChI=1S/C15H22N6O/c1-9(2)14(10(3)22)12(15-18-20-21-19-15)7-11-5-6-13(16-4)17-8-11/h5-6,8-9,12,14,22H,3,7H2,1-2,4H3,(H,16,17)(H,18,19,20,21)/t12-,14+/m0/s1
InChIKeyTZHZJAJTAQZKAV-GXTWGEPZSA-N
XLogP2.31
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The IUPAC name of (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol (CID 129264762) is (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol.
What is the SMILES notation for (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The canonical SMILES for (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is C=C(O)[C@@H](C(C)C)[C@H](Cc1ccc(NC)nc1)c1nn[nH]n1.
What is the InChIKey of (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
The InChIKey is TZHZJAJTAQZKAV-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H22N6O/c1-9(2)14(10(3)22)12(15-18-20-21-19-15)7-11-5-6-13(16-4)17-8-11/h5-6,8-9,12,14,22H,3,7H2,1-2,4H3,(H,16,17)(H,18,19,20,21)/t12-,14+/m0/s1.
What are the key properties of (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol?
(3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol has a molecular weight of 302.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-5-[6-(methylamino)-3-pyridinyl]-3-propan-2-yl-4-(2H-tetrazol-5-yl)pent-1-en-2-ol is sourced from PubChem (CID 129264762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).