(1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one

C27H38N4O3 — CID 10837946

IUPAC(1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
SMILESO=C1CC[C@H](CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)[C@@]2(O)[C@@H]3C[C@H](CN12)[C@H]1CCCCN1C3
InChIInChI=1S/C27H38N4O3/c32-25-6-3-5-24-19-10-18(13-30(24)25)12-28(14-19)16-21-7-8-26(33)31-15-20-11-22(27(21,31)34)17-29-9-2-1-4-23(20)29/h3,5-6,18-23,34H,1-2,4,7-17H2/t18-,19+,20+,21+,22+,23+,27+/m0/s1
InChIKeyYCYPSQCECLHIAW-UQBDUZIKSA-N
MW466.63 g/mol
LogP1.70
Rot. Bonds2

About (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one

(1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one (PubChem CID 10837946) has the molecular formula C27H38N4O3 and a molecular weight of 466.63 g/mol. Its IUPAC name is (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one.

Molecular Properties

Compound Name(1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
PubChem CID10837946
Molecular FormulaC27H38N4O3
Molecular Weight466.63 g/mol
Exact Mass466.29
IUPAC Name(1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
SMILESO=C1CC[C@H](CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)[C@@]2(O)[C@@H]3C[C@H](CN12)[C@H]1CCCCN1C3
InChIInChI=1S/C27H38N4O3/c32-25-6-3-5-24-19-10-18(13-30(24)25)12-28(14-19)16-21-7-8-26(33)31-15-20-11-22(27(21,31)34)17-29-9-2-1-4-23(20)29/h3,5-6,18-23,34H,1-2,4,7-17H2/t18-,19+,20+,21+,22+,23+,27+/m0/s1
InChIKeyYCYPSQCECLHIAW-UQBDUZIKSA-N
XLogP1.70
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one?
The IUPAC name of (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one (CID 10837946) is (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one.
What is the SMILES notation for (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one?
The canonical SMILES for (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one is O=C1CC[C@H](CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)[C@@]2(O)[C@@H]3C[C@H](CN12)[C@H]1CCCCN1C3.
What is the InChIKey of (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one?
The InChIKey is YCYPSQCECLHIAW-UQBDUZIKSA-N. The full InChI is InChI=1S/C27H38N4O3/c32-25-6-3-5-24-19-10-18(13-30(24)25)12-28(14-19)16-21-7-8-26(33)31-15-20-11-22(27(21,31)34)17-29-9-2-1-4-23(20)29/h3,5-6,18-23,34H,1-2,4,7-17H2/t18-,19+,20+,21+,22+,23+,27+/m0/s1.
What are the key properties of (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one?
(1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one has a molecular weight of 466.63 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,9R,10R)-2-hydroxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one is sourced from PubChem (CID 10837946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).