(1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one

C23H30N4O3 — CID 160540205

IUPAC(1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one
SMILESCCCCOc1ccc(C23COC[C@H]2c2nn(CCC4CC4)c(N)c2C(=O)N3)cc1
InChIInChI=1S/C23H30N4O3/c1-2-3-12-30-17-8-6-16(7-9-17)23-14-29-13-18(23)20-19(22(28)25-23)21(24)27(26-20)11-10-15-4-5-15/h6-9,15,18H,2-5,10-14,24H2,1H3,(H,25,28)/t18-,23?/m0/s1
InChIKeyJLEYVRCNZRRASH-XNUZUHMRSA-N
MW410.52 g/mol
LogP3.20
Rot. Bonds8

About (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one

(1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one (PubChem CID 160540205) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one.

Molecular Properties

Compound Name(1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one
PubChem CID160540205
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name(1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one
SMILESCCCCOc1ccc(C23COC[C@H]2c2nn(CCC4CC4)c(N)c2C(=O)N3)cc1
InChIInChI=1S/C23H30N4O3/c1-2-3-12-30-17-8-6-16(7-9-17)23-14-29-13-18(23)20-19(22(28)25-23)21(24)27(26-20)11-10-15-4-5-15/h6-9,15,18H,2-5,10-14,24H2,1H3,(H,25,28)/t18-,23?/m0/s1
InChIKeyJLEYVRCNZRRASH-XNUZUHMRSA-N
XLogP3.20
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one with MolForge

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Related Compounds

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CID 160540203
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1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
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CID 170120450
3-(4-butoxyphenyl)-1,4-dimethylpyrazol-5-amine
CID 43336628
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
[2-(4-pentoxyphenyl)-1,3-dioxolan-2-yl]methanamine
CID 58428365
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339

Frequently Asked Questions

What is the IUPAC name of (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one?
The IUPAC name of (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one (CID 160540205) is (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one.
What is the SMILES notation for (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one?
The canonical SMILES for (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one is CCCCOc1ccc(C23COC[C@H]2c2nn(CCC4CC4)c(N)c2C(=O)N3)cc1.
What is the InChIKey of (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one?
The InChIKey is JLEYVRCNZRRASH-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-2-3-12-30-17-8-6-16(7-9-17)23-14-29-13-18(23)20-19(22(28)25-23)21(24)27(26-20)11-10-15-4-5-15/h6-9,15,18H,2-5,10-14,24H2,1H3,(H,25,28)/t18-,23?/m0/s1.
What are the key properties of (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one?
(1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one has a molecular weight of 410.52 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-amino-9-(4-butoxyphenyl)-4-(2-cyclopropylethyl)-11-oxa-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-2,5-dien-7-one is sourced from PubChem (CID 160540205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).