[5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

C24H31N7O2 — CID 167305055

IUPAC[5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILES[H]/N=C(\C)c1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1Nc1ccc2cnn(C)c2c1
InChIInChI=1S/C24H31N7O2/c1-15-11-24(14-33-15)6-8-31(9-7-24)23-19(13-32)28-22(21(29-23)16(2)25)27-18-5-4-17-12-26-30(3)20(17)10-18/h4-5,10,12,15,25,32H,6-9,11,13-14H2,1-3H3,(H,27,28)/b25-16+/t15-/m0/s1
InChIKeyZWRIXKFOFHKYAO-BDKXHVGHSA-N
MW449.56 g/mol
LogP3.38
Rot. Bonds5

About [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol

[5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (PubChem CID 167305055) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
PubChem CID167305055
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name[5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
SMILES[H]/N=C(\C)c1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1Nc1ccc2cnn(C)c2c1
InChIInChI=1S/C24H31N7O2/c1-15-11-24(14-33-15)6-8-31(9-7-24)23-19(13-32)28-22(21(29-23)16(2)25)27-18-5-4-17-12-26-30(3)20(17)10-18/h4-5,10,12,15,25,32H,6-9,11,13-14H2,1-3H3,(H,27,28)/b25-16+/t15-/m0/s1
InChIKeyZWRIXKFOFHKYAO-BDKXHVGHSA-N
XLogP3.38
TPSA112.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The IUPAC name of [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol (CID 167305055) is [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol.
What is the SMILES notation for [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The canonical SMILES for [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is [H]/N=C(\C)c1nc(N2CCC3(CC2)CO[C@@H](C)C3)c(CO)nc1Nc1ccc2cnn(C)c2c1.
What is the InChIKey of [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
The InChIKey is ZWRIXKFOFHKYAO-BDKXHVGHSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-15-11-24(14-33-15)6-8-31(9-7-24)23-19(13-32)28-22(21(29-23)16(2)25)27-18-5-4-17-12-26-30(3)20(17)10-18/h4-5,10,12,15,25,32H,6-9,11,13-14H2,1-3H3,(H,27,28)/b25-16+/t15-/m0/s1.
What are the key properties of [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol?
[5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol has a molecular weight of 449.56 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethanimidoyl-6-[(1-methylindazol-6-yl)amino]-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol is sourced from PubChem (CID 167305055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).