(11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

C34H40N6O3 — CID 157016054

IUPAC(11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCC(C)C[C@H]1NC(=O)CN(Cc2ccc(-c3ccccn3)cc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O
InChIInChI=1S/C34H40N6O3/c1-25(2)21-31-34(42)37-16-19-40-18-15-36-33(40)28-7-5-8-29(22-28)43-20-6-17-39(24-32(41)38-31)23-26-10-12-27(13-11-26)30-9-3-4-14-35-30/h3-5,7-15,18,22,25,31H,6,16-17,19-21,23-24H2,1-2H3,(H,37,42)(H,38,41)/t31-/m1/s1
InChIKeyLDTOZGJVPYJSFQ-WJOKGBTCSA-N
MW580.73 g/mol
LogP4.54
Rot. Bonds5

About (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

(11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (PubChem CID 157016054) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

Molecular Properties

Compound Name(11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
PubChem CID157016054
Molecular FormulaC34H40N6O3
Molecular Weight580.73 g/mol
Exact Mass580.32
IUPAC Name(11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCC(C)C[C@H]1NC(=O)CN(Cc2ccc(-c3ccccn3)cc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O
InChIInChI=1S/C34H40N6O3/c1-25(2)21-31-34(42)37-16-19-40-18-15-36-33(40)28-7-5-8-29(22-28)43-20-6-17-39(24-32(41)38-31)23-26-10-12-27(13-11-26)30-9-3-4-14-35-30/h3-5,7-15,18,22,25,31H,6,16-17,19-21,23-24H2,1-2H3,(H,37,42)(H,38,41)/t31-/m1/s1
InChIKeyLDTOZGJVPYJSFQ-WJOKGBTCSA-N
XLogP4.54
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione with MolForge

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Related Compounds

(11R)-15-[(5-methyl-1H-imidazol-4-yl)methyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156584074
(11R)-N-(2-chlorophenyl)-11-(2-methylpropyl)-10,13-dioxo-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-15-carboxamide
CID 156585007
(11R)-11-(2-methylpropyl)-15-[(2R)-oxolane-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157013505
(11R)-15-[3-(3-chlorophenyl)propanoyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156585787
(11R)-15-(1,5-dimethylpyrazol-4-yl)sulfonyl-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156584835
(11R)-15-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 156584247
(11R)-11-(2-methylpropyl)-15-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157019873
(11R)-11-(2-methylpropyl)-15-(2,4,5-trimethoxybenzoyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157011328
(11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157015702
(11R)-11-(2-methylpropyl)-15-(1-phenyltriazole-4-carbonyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157017397
(11R)-11-(2-methylpropyl)-15-[4-(1,3-oxazol-5-yl)benzoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157012666
(11R)-15-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157019533

Frequently Asked Questions

What is the IUPAC name of (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The IUPAC name of (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (CID 157016054) is (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.
What is the SMILES notation for (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The canonical SMILES for (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is CC(C)C[C@H]1NC(=O)CN(Cc2ccc(-c3ccccn3)cc2)CCCOc2cccc(c2)-c2nccn2CCNC1=O.
What is the InChIKey of (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The InChIKey is LDTOZGJVPYJSFQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-25(2)21-31-34(42)37-16-19-40-18-15-36-33(40)28-7-5-8-29(22-28)43-20-6-17-39(24-32(41)38-31)23-26-10-12-27(13-11-26)30-9-3-4-14-35-30/h3-5,7-15,18,22,25,31H,6,16-17,19-21,23-24H2,1-2H3,(H,37,42)(H,38,41)/t31-/m1/s1.
What are the key properties of (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
(11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione has a molecular weight of 580.73 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-(2-methylpropyl)-15-[(4-pyridin-2-ylphenyl)methyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is sourced from PubChem (CID 157016054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).