(1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

C31H45N5O3 — CID 163334800

IUPAC(1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCc1cccc2nc(CN3C[C@@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)cc(=O)n12
InChIInChI=1S/C31H45N5O3/c1-20(2)26-12-11-21(3)13-30(38)35-17-23-14-24(27(35)8-6-10-29(37)33-26)18-34(16-23)19-25-15-31(39)36-22(4)7-5-9-28(36)32-25/h5,7,9,15,20-21,23-24,26-27H,6,8,10-14,16-19H2,1-4H3,(H,33,37)/t21-,23+,24+,26+,27+/m1/s1
InChIKeyMKYWDXDYBNABRB-GECXBFQISA-N
MW535.73 g/mol
LogP3.78
Rot. Bonds3

About (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione

(1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (PubChem CID 163334800) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.

Molecular Properties

Compound Name(1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
PubChem CID163334800
Molecular FormulaC31H45N5O3
Molecular Weight535.73 g/mol
Exact Mass535.35
IUPAC Name(1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
SMILESCc1cccc2nc(CN3C[C@@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)cc(=O)n12
InChIInChI=1S/C31H45N5O3/c1-20(2)26-12-11-21(3)13-30(38)35-17-23-14-24(27(35)8-6-10-29(37)33-26)18-34(16-23)19-25-15-31(39)36-22(4)7-5-9-28(36)32-25/h5,7,9,15,20-21,23-24,26-27H,6,8,10-14,16-19H2,1-4H3,(H,33,37)/t21-,23+,24+,26+,27+/m1/s1
InChIKeyMKYWDXDYBNABRB-GECXBFQISA-N
XLogP3.78
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.73
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione with MolForge

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Related Compounds

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(1R,2S,8S,11R,16S)-8-isopropyl-11-methyl-18-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-7,14,18-triazatricyclo[14.3.1.0~2,14~]icosane-6,13-dione
CID 154820853
(1R,2S,8S,11R,16S)-8-isopropyl-11-methyl-18-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-7,14,18-triazatricyclo[14.3.1.0~2,14~]icosane-6,13-dione
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(1S,2S,8S,11R,16S)-11-methyl-18-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione
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(1R,2S,8S,9S)-11-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The IUPAC name of (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione (CID 163334800) is (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione.
What is the SMILES notation for (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The canonical SMILES for (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is Cc1cccc2nc(CN3C[C@@H]4C[C@@H](C3)[C@@H]3CCCC(=O)N[C@H](C(C)C)CC[C@@H](C)CC(=O)N3C4)cc(=O)n12.
What is the InChIKey of (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
The InChIKey is MKYWDXDYBNABRB-GECXBFQISA-N. The full InChI is InChI=1S/C31H45N5O3/c1-20(2)26-12-11-21(3)13-30(38)35-17-23-14-24(27(35)8-6-10-29(37)33-26)18-34(16-23)19-25-15-31(39)36-22(4)7-5-9-28(36)32-25/h5,7,9,15,20-21,23-24,26-27H,6,8,10-14,16-19H2,1-4H3,(H,33,37)/t21-,23+,24+,26+,27+/m1/s1.
What are the key properties of (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione?
(1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione has a molecular weight of 535.73 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,16S)-11-methyl-18-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propan-2-yl-7,14,18-triazatricyclo[14.3.1.02,14]icosane-6,13-dione is sourced from PubChem (CID 163334800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).