9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

C30H40N4O3 — CID 67423465

IUPAC9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCCC2(CCN(C(=O)c3ccoc3)CC2)C1=O
InChIInChI=1S/C30H40N4O3/c1-22-19-25(32-15-8-26(20-32)33-13-3-5-23(33)2)6-7-27(22)34-14-4-10-30(29(34)36)11-16-31(17-12-30)28(35)24-9-18-37-21-24/h6-7,9,18-19,21,23,26H,3-5,8,10-17,20H2,1-2H3/t23-,26-/m0/s1
InChIKeyGDEQMKGPLQTDES-OZXSUGGESA-N
MW504.68 g/mol
LogP4.70
Rot. Bonds4

About 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 67423465) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID67423465
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC Name9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCCC2(CCN(C(=O)c3ccoc3)CC2)C1=O
InChIInChI=1S/C30H40N4O3/c1-22-19-25(32-15-8-26(20-32)33-13-3-5-23(33)2)6-7-27(22)34-14-4-10-30(29(34)36)11-16-31(17-12-30)28(35)24-9-18-37-21-24/h6-7,9,18-19,21,23,26H,3-5,8,10-17,20H2,1-2H3/t23-,26-/m0/s1
InChIKeyGDEQMKGPLQTDES-OZXSUGGESA-N
XLogP4.70
TPSA60.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 67423465) is 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1N1CCCC2(CCN(C(=O)c3ccoc3)CC2)C1=O.
What is the InChIKey of 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is GDEQMKGPLQTDES-OZXSUGGESA-N. The full InChI is InChI=1S/C30H40N4O3/c1-22-19-25(32-15-8-26(20-32)33-13-3-5-23(33)2)6-7-27(22)34-14-4-10-30(29(34)36)11-16-31(17-12-30)28(35)24-9-18-37-21-24/h6-7,9,18-19,21,23,26H,3-5,8,10-17,20H2,1-2H3/t23-,26-/m0/s1.
What are the key properties of 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 504.68 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-3-carbonyl)-2-[2-methyl-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 67423465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).