2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide

C27H33N3O3 — CID 169317934

IUPAC2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide
SMILESCOc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)N[C@H]2CCCc4ccccc42)C3)cc1
InChIInChI=1S/C27H33N3O3/c1-33-22-11-9-18(10-12-22)17-28-26(32)29-21-15-27(16-21)13-20(14-27)25(31)30-24-8-4-6-19-5-2-3-7-23(19)24/h2-3,5,7,9-12,20-21,24H,4,6,8,13-17H2,1H3,(H,30,31)(H2,28,29,32)/t20?,21?,24-,27?/m0/s1
InChIKeyZMZASZFKYDDAOH-DHWIDKMCSA-N
MW447.58 g/mol
LogP4.25
Rot. Bonds6

About 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide

2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide (PubChem CID 169317934) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide
PubChem CID169317934
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide
SMILESCOc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)N[C@H]2CCCc4ccccc42)C3)cc1
InChIInChI=1S/C27H33N3O3/c1-33-22-11-9-18(10-12-22)17-28-26(32)29-21-15-27(16-21)13-20(14-27)25(31)30-24-8-4-6-19-5-2-3-7-23(19)24/h2-3,5,7,9-12,20-21,24H,4,6,8,13-17H2,1H3,(H,30,31)(H2,28,29,32)/t20?,21?,24-,27?/m0/s1
InChIKeyZMZASZFKYDDAOH-DHWIDKMCSA-N
XLogP4.25
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]spiro[3.3]heptane-6-carboxamide
CID 169317932
1-[(4-methylsulfanylphenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 60580789
N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-2-[(4-methylphenyl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide
CID 169317940
N-methyl-4-[(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)methyl]benzamide
CID 134006297
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 48502605
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
1-[(4-methoxyphenyl)methyl]-3-[6-(3-methylbenzoyl)spiro[3.3]heptan-2-yl]urea
CID 170319791
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 17448529
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705498
4-methoxy-N-[3-oxo-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propyl]benzamide
CID 71768306
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-methoxybenzoate
CID 2510220

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide (CID 169317934) is 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide is COc1ccc(CNC(=O)NC2CC3(C2)CC(C(=O)N[C@H]2CCCc4ccccc42)C3)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide?
The InChIKey is ZMZASZFKYDDAOH-DHWIDKMCSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-33-22-11-9-18(10-12-22)17-28-26(32)29-21-15-27(16-21)13-20(14-27)25(31)30-24-8-4-6-19-5-2-3-7-23(19)24/h2-3,5,7,9-12,20-21,24H,4,6,8,13-17H2,1H3,(H,30,31)(H2,28,29,32)/t20?,21?,24-,27?/m0/s1.
What are the key properties of 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide?
2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylcarbamoylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 169317934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).