(3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

C22H31N3O5 — CID 97478249

IUPAC(3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCCNC(=O)[C@@H]1COC2(CCN(C(=O)CC)CC2)N1C(=O)c1cccc(OC)c1
InChIInChI=1S/C22H31N3O5/c1-4-11-23-20(27)18-15-30-22(9-12-24(13-10-22)19(26)5-2)25(18)21(28)16-7-6-8-17(14-16)29-3/h6-8,14,18H,4-5,9-13,15H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeyJBCZGXTUCBJFKD-SFHVURJKSA-N
MW417.51 g/mol
LogP1.79
Rot. Bonds6

About (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide

(3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (PubChem CID 97478249) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
PubChem CID97478249
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
SMILESCCCNC(=O)[C@@H]1COC2(CCN(C(=O)CC)CC2)N1C(=O)c1cccc(OC)c1
InChIInChI=1S/C22H31N3O5/c1-4-11-23-20(27)18-15-30-22(9-12-24(13-10-22)19(26)5-2)25(18)21(28)16-7-6-8-17(14-16)29-3/h6-8,14,18H,4-5,9-13,15H2,1-3H3,(H,23,27)/t18-/m0/s1
InChIKeyJBCZGXTUCBJFKD-SFHVURJKSA-N
XLogP1.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-8-(3-fluorobenzoyl)-4-(3-methoxybenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138692
(3S)-8-(4-chlorobenzoyl)-4-(3-methoxybenzoyl)-N-(2-methoxyethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138693
(3S)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138647
(3R)-N-benzyl-8-(3,3-dimethylbutanoyl)-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138648
8-(4-chlorobenzoyl)-N-[2-(dimethylamino)ethyl]-4-(3-methoxybenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 46141232
ethyl 1-[4-(3-methoxybenzoyl)-8-propanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxylate
CID 71956179
(3R)-8-(furan-2-carbonyl)-4-(4-methoxybenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 97478105
(3S)-N-[2-(dimethylamino)ethyl]-8-(3-methoxybenzoyl)-4-(2-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138103
(3R)-N-benzyl-8-(3-methoxybenzoyl)-4-(4-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 93138038
N-butan-2-yl-8-(3-methoxybenzoyl)-4-(3-methylbenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71955315
8-(3-methoxybenzoyl)-4-(4-methoxybenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 42820876
8-(4-ethylbenzoyl)-4-(3-methylbenzoyl)-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide
CID 71956660

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide (CID 97478249) is (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is CCCNC(=O)[C@@H]1COC2(CCN(C(=O)CC)CC2)N1C(=O)c1cccc(OC)c1.
What is the InChIKey of (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
The InChIKey is JBCZGXTUCBJFKD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-4-11-23-20(27)18-15-30-22(9-12-24(13-10-22)19(26)5-2)25(18)21(28)16-7-6-8-17(14-16)29-3/h6-8,14,18H,4-5,9-13,15H2,1-3H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide?
(3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-methoxybenzoyl)-8-propanoyl-N-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 97478249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).