(1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

C31H39N7O2 — CID 174333047

IUPAC(1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCN[C@@H](C)c1cccc(N2c3nc(Nc4ccc(N5C[C@@H]6C[C@H]5CO6)cc4)ncc3[C@]3(C)COC(C)(C)C[C@H]23)n1
InChIInChI=1S/C31H39N7O2/c1-19(32-5)25-7-6-8-27(35-25)38-26-14-30(2,3)40-18-31(26,4)24-15-33-29(36-28(24)38)34-20-9-11-21(12-10-20)37-16-23-13-22(37)17-39-23/h6-12,15,19,22-23,26,32H,13-14,16-18H2,1-5H3,(H,33,34,36)/t19-,22-,23-,26-,31-/m0/s1
InChIKeyQBPSTJNFYFHKBL-FCRICTOKSA-N
MW541.70 g/mol
LogP4.85
Rot. Bonds6

About (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

(1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (PubChem CID 174333047) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

Molecular Properties

Compound Name(1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
PubChem CID174333047
Molecular FormulaC31H39N7O2
Molecular Weight541.70 g/mol
Exact Mass541.32
IUPAC Name(1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
SMILESCN[C@@H](C)c1cccc(N2c3nc(Nc4ccc(N5C[C@@H]6C[C@H]5CO6)cc4)ncc3[C@]3(C)COC(C)(C)C[C@H]23)n1
InChIInChI=1S/C31H39N7O2/c1-19(32-5)25-7-6-8-27(35-25)38-26-14-30(2,3)40-18-31(26,4)24-15-33-29(36-28(24)38)34-20-9-11-21(12-10-20)37-16-23-13-22(37)17-39-23/h6-12,15,19,22-23,26,32H,13-14,16-18H2,1-5H3,(H,33,34,36)/t19-,22-,23-,26-,31-/m0/s1
InChIKeyQBPSTJNFYFHKBL-FCRICTOKSA-N
XLogP4.85
TPSA87.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The IUPAC name of (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (CID 174333047) is (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.
What is the SMILES notation for (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The canonical SMILES for (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is CN[C@@H](C)c1cccc(N2c3nc(Nc4ccc(N5C[C@@H]6C[C@H]5CO6)cc4)ncc3[C@]3(C)COC(C)(C)C[C@H]23)n1.
What is the InChIKey of (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
The InChIKey is QBPSTJNFYFHKBL-FCRICTOKSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-19(32-5)25-7-6-8-27(35-25)38-26-14-30(2,3)40-18-31(26,4)24-15-33-29(36-28(24)38)34-20-9-11-21(12-10-20)37-16-23-13-22(37)17-39-23/h6-12,15,19,22-23,26,32H,13-14,16-18H2,1-5H3,(H,33,34,36)/t19-,22-,23-,26-,31-/m0/s1.
What are the key properties of (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?
(1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine has a molecular weight of 541.70 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-1,11,11-trimethyl-8-[6-[(1S)-1-(methylamino)ethyl]-2-pyridinyl]-N-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is sourced from PubChem (CID 174333047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).