(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one

C35H49N5O3 — CID 68847348

IUPAC(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESC[C@@H]1CCCCCCCNc2cc(cc(-c3ncco3)c2)C(=O)N[C@H]([C@H](O)CNC2(c3cc(C(C)(C)C)ccn3)CC2)C1
InChIInChI=1S/C35H49N5O3/c1-24-10-8-6-5-7-9-14-36-28-20-25(19-26(21-28)33-38-16-17-43-33)32(42)40-29(18-24)30(41)23-39-35(12-13-35)31-22-27(11-15-37-31)34(2,3)4/h11,15-17,19-22,24,29-30,36,39,41H,5-10,12-14,18,23H2,1-4H3,(H,40,42)/t24-,29+,30-/m1/s1
InChIKeyPDDZLXBBASGEGU-NRSKXHDUSA-N
MW587.81 g/mol
LogP6.56
Rot. Bonds6

About (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one

(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (PubChem CID 68847348) has the molecular formula C35H49N5O3 and a molecular weight of 587.81 g/mol. Its IUPAC name is (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one.

Molecular Properties

Compound Name(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
PubChem CID68847348
Molecular FormulaC35H49N5O3
Molecular Weight587.81 g/mol
Exact Mass587.38
IUPAC Name(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESC[C@@H]1CCCCCCCNc2cc(cc(-c3ncco3)c2)C(=O)N[C@H]([C@H](O)CNC2(c3cc(C(C)(C)C)ccn3)CC2)C1
InChIInChI=1S/C35H49N5O3/c1-24-10-8-6-5-7-9-14-36-28-20-25(19-26(21-28)33-38-16-17-43-33)32(42)40-29(18-24)30(41)23-39-35(12-13-35)31-22-27(11-15-37-31)34(2,3)4/h11,15-17,19-22,24,29-30,36,39,41H,5-10,12-14,18,23H2,1-4H3,(H,40,42)/t24-,29+,30-/m1/s1
InChIKeyPDDZLXBBASGEGU-NRSKXHDUSA-N
XLogP6.56
TPSA112.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The IUPAC name of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (CID 68847348) is (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one.
What is the SMILES notation for (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The canonical SMILES for (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is C[C@@H]1CCCCCCCNc2cc(cc(-c3ncco3)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]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The InChIKey is PDDZLXBBASGEGU-NRSKXHDUSA-N. The full InChI is InChI=1S/C35H49N5O3/c1-24-10-8-6-5-7-9-14-36-28-20-25(19-26(21-28)33-38-16-17-43-33)32(42)40-29(18-24)30(41)23-39-35(12-13-35)31-22-27(11-15-37-31)34(2,3)4/h11,15-17,19-22,24,29-30,36,39,41H,5-10,12-14,18,23H2,1-4H3,(H,40,42)/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]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one has a molecular weight of 587.81 g/mol, XLogP of 6.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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]-10-methyl-17-(1,3-oxazol-2-yl)-2,13-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is sourced from PubChem (CID 68847348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).