[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid

C29H40N8O3 — CID 123213504

IUPAC[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(N3CCOC4CCCC43)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C29H40N8O3/c1-3-18-10-12-19(13-11-18)16-37-23-25(31-17(2)20-6-4-7-20)33-27(24(30)32-29(38)39)34-26(23)35-28(37)36-14-15-40-22-9-5-8-21(22)36/h1,17-22H,4-16H2,2H3,(H2,30,32)(H,38,39)(H,31,33,34)
InChIKeyFWICHBMNTZVCIN-UHFFFAOYSA-N
MW548.69 g/mol
LogP4.01
Rot. Bonds7

About [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid

[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid (PubChem CID 123213504) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid.

Molecular Properties

Compound Name[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
PubChem CID123213504
Molecular FormulaC29H40N8O3
Molecular Weight548.69 g/mol
Exact Mass548.32
IUPAC Name[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(N3CCOC4CCCC43)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C29H40N8O3/c1-3-18-10-12-19(13-11-18)16-37-23-25(31-17(2)20-6-4-7-20)33-27(24(30)32-29(38)39)34-26(23)35-28(37)36-14-15-40-22-9-5-8-21(22)36/h1,17-22H,4-16H2,2H3,(H2,30,32)(H,38,39)(H,31,33,34)
InChIKeyFWICHBMNTZVCIN-UHFFFAOYSA-N
XLogP4.01
TPSA143.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid?
The IUPAC name of [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid (CID 123213504) is [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid.
What is the SMILES notation for [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid?
The canonical SMILES for [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid is C#CC1CCC(Cn2c(N3CCOC4CCCC43)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid?
The InChIKey is FWICHBMNTZVCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3/c1-3-18-10-12-19(13-11-18)16-37-23-25(31-17(2)20-6-4-7-20)33-27(24(30)32-29(38)39)34-26(23)35-28(37)36-14-15-40-22-9-5-8-21(22)36/h1,17-22H,4-16H2,2H3,(H2,30,32)(H,38,39)(H,31,33,34).
What are the key properties of [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid?
[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid has a molecular weight of 548.69 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid is sourced from PubChem (CID 123213504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).