N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

C27H29N3O3 — CID 74228686

IUPACN-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C1[C@@H]2[C@@H]3C[C@H]1[C@@H](C(=O)N1CCC4(CCN(C(=O)Nc5cccc6ccccc56)CC4)C1)[C@@H]32
InChIInChI=1S/C27H29N3O3/c31-24-19-14-18-21(22(18)24)23(19)25(32)30-13-10-27(15-30)8-11-29(12-9-27)26(33)28-20-7-3-5-16-4-1-2-6-17(16)20/h1-7,18-19,21-23H,8-15H2,(H,28,33)/t18-,19+,21+,22-,23-/m1/s1
InChIKeyTWCPOEBMPXDTDC-AEDQLDONSA-N
MW443.55 g/mol
LogP3.77
Rot. Bonds2

About N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 74228686) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID74228686
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C1[C@@H]2[C@@H]3C[C@H]1[C@@H](C(=O)N1CCC4(CCN(C(=O)Nc5cccc6ccccc56)CC4)C1)[C@@H]32
InChIInChI=1S/C27H29N3O3/c31-24-19-14-18-21(22(18)24)23(19)25(32)30-13-10-27(15-30)8-11-29(12-9-27)26(33)28-20-7-3-5-16-4-1-2-6-17(16)20/h1-7,18-19,21-23H,8-15H2,(H,28,33)/t18-,19+,21+,22-,23-/m1/s1
InChIKeyTWCPOEBMPXDTDC-AEDQLDONSA-N
XLogP3.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 74228686) is N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is O=C1[C@@H]2[C@@H]3C[C@H]1[C@@H](C(=O)N1CCC4(CCN(C(=O)Nc5cccc6ccccc56)CC4)C1)[C@@H]32.
What is the InChIKey of N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is TWCPOEBMPXDTDC-AEDQLDONSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-24-19-14-18-21(22(18)24)23(19)25(32)30-13-10-27(15-30)8-11-29(12-9-27)26(33)28-20-7-3-5-16-4-1-2-6-17(16)20/h1-7,18-19,21-23H,8-15H2,(H,28,33)/t18-,19+,21+,22-,23-/m1/s1.
What are the key properties of N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-yl-2-[(1R,2S,3S,4S,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carbonyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 74228686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).