(1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione

C26H34N6O4 — CID 166617118

IUPAC(1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
SMILESC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCCN(C(=O)[C@@H]2CCCO2)CCn2nc(-c3ccccc3)nc21
InChIInChI=1S/C26H34N6O4/c1-18-24-28-23(19-8-3-2-4-9-19)29-32(24)16-15-30(26(35)21-11-7-17-36-21)13-6-12-22(33)31-14-5-10-20(31)25(34)27-18/h2-4,8-9,18,20-21H,5-7,10-17H2,1H3,(H,27,34)/t18-,20-,21-/m0/s1
InChIKeyRNSKDHUZBUVBJG-JBACZVJFSA-N
MW494.60 g/mol
LogP1.91
Rot. Bonds2

About (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione

(1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione (PubChem CID 166617118) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione.

Molecular Properties

Compound Name(1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
PubChem CID166617118
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name(1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
SMILESC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCCN(C(=O)[C@@H]2CCCO2)CCn2nc(-c3ccccc3)nc21
InChIInChI=1S/C26H34N6O4/c1-18-24-28-23(19-8-3-2-4-9-19)29-32(24)16-15-30(26(35)21-11-7-17-36-21)13-6-12-22(33)31-14-5-10-20(31)25(34)27-18/h2-4,8-9,18,20-21H,5-7,10-17H2,1H3,(H,27,34)/t18-,20-,21-/m0/s1
InChIKeyRNSKDHUZBUVBJG-JBACZVJFSA-N
XLogP1.91
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione with MolForge

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Related Compounds

(1S,4S)-12-[2-(7-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-methyl-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione
CID 166615969
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(oxane-4-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616906
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(3-phenoxypropanoyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620999
(10R,13R)-13-methyl-10-(2-methylpropyl)-4-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-16-phenyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620083
(1S,4R)-4-benzyl-12-(2-hydroxyacetyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166621108
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[(2R)-oxolane-2-carbonyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166623989
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
(10S)-10-methyl-7-phenyl-14-(pyridazine-4-carbonyl)-2-oxa-5,6,8,11,14,18-hexazatricyclo[18.3.1.05,9]tetracosa-1(23),6,8,20(24),21-pentaene-12,19-dione
CID 162629976
[(2S)-oxolan-2-yl]-[4-[5-(5-phenyltetrazol-2-yl)pentyl]piperazin-1-yl]methanone
CID 52525383
(10R,13S)-4-(2,3-dimethylquinoxaline-6-carbonyl)-10-methyl-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618875
(1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166620150
[4-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 55522948

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
The IUPAC name of (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione (CID 166617118) is (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione.
What is the SMILES notation for (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
The canonical SMILES for (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione is C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCCN(C(=O)[C@@H]2CCCO2)CCn2nc(-c3ccccc3)nc21.
What is the InChIKey of (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
The InChIKey is RNSKDHUZBUVBJG-JBACZVJFSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-18-24-28-23(19-8-3-2-4-9-19)29-32(24)16-15-30(26(35)21-11-7-17-36-21)13-6-12-22(33)31-14-5-10-20(31)25(34)27-18/h2-4,8-9,18,20-21H,5-7,10-17H2,1H3,(H,27,34)/t18-,20-,21-/m0/s1.
What are the key properties of (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione?
(1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione has a molecular weight of 494.60 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-methyl-12-[(2S)-oxolane-2-carbonyl]-7-phenyl-3,6,8,9,12,17-hexazatricyclo[15.3.0.05,9]icosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166617118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).