(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide

C35H52N4O4 — CID 68848987

About (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide

(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide (PubChem CID 68848987) has the molecular formula C35H52N4O4 and a molecular weight of 592.83 g/mol. Its IUPAC name is (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide.

Molecular Properties

• Compound Name: (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
• PubChem CID: 68848987
• Molecular Formula: C35H52N4O4
• Molecular Weight: 592.83 g/mol
• Exact Mass: 592.40
• IUPAC Name: (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide
• SMILES: C[C@@H]1CCCCCCCOc2cc(cc(C(=O)N(C)C)c2)C(=O)N[C@H]([C@H](O)CNC2(c3cc(C(C)(C)C)ccn3)CC2)C1
• InChI: InChI=1S/C35H52N4O4/c1-24-12-10-8-7-9-11-17-43-28-20-25(19-26(21-28)33(42)39(5)6)32(41)38-29(18-24)30(40)23-37-35(14-15-35)31-22-27(13-16-36-31)34(2,3)4/h13,16,19-22,24,29-30,37,40H,7-12,14-15,17-18,23H2,1-6H3,(H,38,41)/t24-,29+,30-/m1/s1
• InChIKey: QBZRHYWSVVQODC-NRSKXHDUSA-N
• XLogP: 5.58
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.83
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide?

The IUPAC name of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide (CID 68848987) is (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide.

What is the SMILES notation for (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide?

The canonical SMILES for (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide is C[C@@H]1CCCCCCCOc2cc(cc(C(=O)N(C)C)c2)C(=O)N[C@H]([C@H](O)CNC2(c3cc(C(C)(C)C)ccn3)CC2)C1.

What is the InChIKey of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide?

The InChIKey is QBZRHYWSVVQODC-NRSKXHDUSA-N. The full InChI is InChI=1S/C35H52N4O4/c1-24-12-10-8-7-9-11-17-43-28-20-25(19-26(21-28)33(42)39(5)6)32(41)38-29(18-24)30(40)23-37-35(14-15-35)31-22-27(13-16-36-31)34(2,3)4/h13,16,19-22,24,29-30,37,40H,7-12,14-15,17-18,23H2,1-6H3,(H,38,41)/t24-,29+,30-/m1/s1.

What are the key properties of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide?

(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide has a molecular weight of 592.83 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-carboxamide is sourced from PubChem (CID 68848987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).