(4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone

C25H35N3O2 — CID 58497642

IUPAC(4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone
SMILESCOC1CCC(C(=O)N2CC[C@@]3(C)c4cc5ncn(C)c5cc4C[C@H]2C3(C)C)CC1
InChIInChI=1S/C25H35N3O2/c1-24(2)22-13-17-12-21-20(26-15-27(21)4)14-19(17)25(24,3)10-11-28(22)23(29)16-6-8-18(30-5)9-7-16/h12,14-16,18,22H,6-11,13H2,1-5H3/t16?,18?,22-,25-/m0/s1
InChIKeyUMAQYPYWKYSEMF-AZPLRBAISA-N
MW409.57 g/mol
LogP4.22
Rot. Bonds2

About (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone

(4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone (PubChem CID 58497642) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone.

Molecular Properties

Compound Name(4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone
PubChem CID58497642
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name(4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone
SMILESCOC1CCC(C(=O)N2CC[C@@]3(C)c4cc5ncn(C)c5cc4C[C@H]2C3(C)C)CC1
InChIInChI=1S/C25H35N3O2/c1-24(2)22-13-17-12-21-20(26-15-27(21)4)14-19(17)25(24,3)10-11-28(22)23(29)16-6-8-18(30-5)9-7-16/h12,14-16,18,22H,6-11,13H2,1-5H3/t16?,18?,22-,25-/m0/s1
InChIKeyUMAQYPYWKYSEMF-AZPLRBAISA-N
XLogP4.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone?
The IUPAC name of (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone (CID 58497642) is (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone.
What is the SMILES notation for (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone?
The canonical SMILES for (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone is COC1CCC(C(=O)N2CC[C@@]3(C)c4cc5ncn(C)c5cc4C[C@H]2C3(C)C)CC1.
What is the InChIKey of (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone?
The InChIKey is UMAQYPYWKYSEMF-AZPLRBAISA-N. The full InChI is InChI=1S/C25H35N3O2/c1-24(2)22-13-17-12-21-20(26-15-27(21)4)14-19(17)25(24,3)10-11-28(22)23(29)16-6-8-18(30-5)9-7-16/h12,14-16,18,22H,6-11,13H2,1-5H3/t16?,18?,22-,25-/m0/s1.
What are the key properties of (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone?
(4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone has a molecular weight of 409.57 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexyl)-[(1S,12S)-1,7,16,16-tetramethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]methanone is sourced from PubChem (CID 58497642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).