(3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide

C27H39N3O4 — CID 10504531

IUPAC(3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(C(=O)NC)c2C1
InChIInChI=1S/C27H39N3O4/c1-3-13-29(20-16-22-21(26(33)28-2)9-8-10-23(22)34-19-20)14-6-7-15-30-24(31)17-27(18-25(30)32)11-4-5-12-27/h8-10,20H,3-7,11-19H2,1-2H3,(H,28,33)/t20-/m0/s1
InChIKeyCADNWDWVMFMZHL-FQEVSTJZSA-N
MW469.63 g/mol
LogP3.55
Rot. Bonds9

About (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide

(3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 10504531) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID10504531
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name(3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(C(=O)NC)c2C1
InChIInChI=1S/C27H39N3O4/c1-3-13-29(20-16-22-21(26(33)28-2)9-8-10-23(22)34-19-20)14-6-7-15-30-24(31)17-27(18-25(30)32)11-4-5-12-27/h8-10,20H,3-7,11-19H2,1-2H3,(H,28,33)/t20-/m0/s1
InChIKeyCADNWDWVMFMZHL-FQEVSTJZSA-N
XLogP3.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide (CID 10504531) is (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide is CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(C(=O)NC)c2C1.
What is the InChIKey of (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is CADNWDWVMFMZHL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-3-13-29(20-16-22-21(26(33)28-2)9-8-10-23(22)34-19-20)14-6-7-15-30-24(31)17-27(18-25(30)32)11-4-5-12-27/h8-10,20H,3-7,11-19H2,1-2H3,(H,28,33)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide?
(3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl-propylamino]-N-methyl-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 10504531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).