(5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

C33H51N5O4 — CID 46882078

IUPAC(5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)C[C@H]3CN(C(=O)c4c(C)ncnc4C)C[C@H]3C1)CC2
InChIInChI=1S/C33H51N5O4/c1-5-6-7-28-21-37(18-25-8-14-41-15-9-25)31(40)42-33(28)10-12-38(13-11-33)32(4)16-26-19-36(20-27(26)17-32)30(39)29-23(2)34-22-35-24(29)3/h22,25-28H,5-21H2,1-4H3/t26-,27+,28-,32?/m0/s1
InChIKeyFKZHYKLECQCSAZ-MQFZPSJKSA-N
MW581.80 g/mol
LogP4.85
Rot. Bonds7

About (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one

(5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (PubChem CID 46882078) has the molecular formula C33H51N5O4 and a molecular weight of 581.80 g/mol. Its IUPAC name is (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
PubChem CID46882078
Molecular FormulaC33H51N5O4
Molecular Weight581.80 g/mol
Exact Mass581.39
IUPAC Name(5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
SMILESCCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)C[C@H]3CN(C(=O)c4c(C)ncnc4C)C[C@H]3C1)CC2
InChIInChI=1S/C33H51N5O4/c1-5-6-7-28-21-37(18-25-8-14-41-15-9-25)31(40)42-33(28)10-12-38(13-11-33)32(4)16-26-19-36(20-27(26)17-32)30(39)29-23(2)34-22-35-24(29)3/h22,25-28H,5-21H2,1-4H3/t26-,27+,28-,32?/m0/s1
InChIKeyFKZHYKLECQCSAZ-MQFZPSJKSA-N
XLogP4.85
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.80
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The IUPAC name of (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one (CID 46882078) is (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is CCCC[C@H]1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)C[C@H]3CN(C(=O)c4c(C)ncnc4C)C[C@H]3C1)CC2.
What is the InChIKey of (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
The InChIKey is FKZHYKLECQCSAZ-MQFZPSJKSA-N. The full InChI is InChI=1S/C33H51N5O4/c1-5-6-7-28-21-37(18-25-8-14-41-15-9-25)31(40)42-33(28)10-12-38(13-11-33)32(4)16-26-19-36(20-27(26)17-32)30(39)29-23(2)34-22-35-24(29)3/h22,25-28H,5-21H2,1-4H3/t26-,27+,28-,32?/m0/s1.
What are the key properties of (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one?
(5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one has a molecular weight of 581.80 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(3aS,6aR)-2-(4,6-dimethylpyrimidine-5-carbonyl)-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]-5-butyl-3-(oxan-4-ylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 46882078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).