N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

C20H31N3O3 — CID 91760292

IUPACN-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)CCc1n[nH]c2c1CCCC2
InChIInChI=1S/C20H31N3O3/c1-14(2)9-12-26-19-13-25-11-10-18(19)21-20(24)8-7-17-15-5-3-4-6-16(15)22-23-17/h9,18-19H,3-8,10-13H2,1-2H3,(H,21,24)(H,22,23)/t18-,19-/m1/s1
InChIKeyXMQSAKRPPAYZBA-RTBURBONSA-N
MW361.49 g/mol
LogP2.48
Rot. Bonds7

About N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide (PubChem CID 91760292) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
PubChem CID91760292
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
SMILESCC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)CCc1n[nH]c2c1CCCC2
InChIInChI=1S/C20H31N3O3/c1-14(2)9-12-26-19-13-25-11-10-18(19)21-20(24)8-7-17-15-5-3-4-6-16(15)22-23-17/h9,18-19H,3-8,10-13H2,1-2H3,(H,21,24)(H,22,23)/t18-,19-/m1/s1
InChIKeyXMQSAKRPPAYZBA-RTBURBONSA-N
XLogP2.48
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide?
The IUPAC name of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide (CID 91760292) is N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide.
What is the SMILES notation for N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide?
The canonical SMILES for N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide is CC(C)=CCO[C@@H]1COCC[C@H]1NC(=O)CCc1n[nH]c2c1CCCC2.
What is the InChIKey of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide?
The InChIKey is XMQSAKRPPAYZBA-RTBURBONSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-14(2)9-12-26-19-13-25-11-10-18(19)21-20(24)8-7-17-15-5-3-4-6-16(15)22-23-17/h9,18-19H,3-8,10-13H2,1-2H3,(H,21,24)(H,22,23)/t18-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide?
N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide has a molecular weight of 361.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide is sourced from PubChem (CID 91760292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).