N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide

C28H32N2O — CID 54362115

IUPACN-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide
SMILESCN(C(=O)Cc1cccc2ccccc12)[C@H]1c2ccccc2CCC[C@@H]1N1CCCC1
InChIInChI=1S/C28H32N2O/c1-29(27(31)20-23-14-8-12-21-10-2-4-15-24(21)23)28-25-16-5-3-11-22(25)13-9-17-26(28)30-18-6-7-19-30/h2-5,8,10-12,14-16,26,28H,6-7,9,13,17-20H2,1H3/t26-,28-/m0/s1
InChIKeyUNFKQGNRRRTKOE-XCZPVHLTSA-N
MW412.58 g/mol
LogP5.38
Rot. Bonds4

About N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide

N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide (PubChem CID 54362115) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide
PubChem CID54362115
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC NameN-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide
SMILESCN(C(=O)Cc1cccc2ccccc12)[C@H]1c2ccccc2CCC[C@@H]1N1CCCC1
InChIInChI=1S/C28H32N2O/c1-29(27(31)20-23-14-8-12-21-10-2-4-15-24(21)23)28-25-16-5-3-11-22(25)13-9-17-26(28)30-18-6-7-19-30/h2-5,8,10-12,14-16,26,28H,6-7,9,13,17-20H2,1H3/t26-,28-/m0/s1
InChIKeyUNFKQGNRRRTKOE-XCZPVHLTSA-N
XLogP5.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide?
The IUPAC name of N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide (CID 54362115) is N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide.
What is the SMILES notation for N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide?
The canonical SMILES for N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide is CN(C(=O)Cc1cccc2ccccc12)[C@H]1c2ccccc2CCC[C@@H]1N1CCCC1.
What is the InChIKey of N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide?
The InChIKey is UNFKQGNRRRTKOE-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H32N2O/c1-29(27(31)20-23-14-8-12-21-10-2-4-15-24(21)23)28-25-16-5-3-11-22(25)13-9-17-26(28)30-18-6-7-19-30/h2-5,8,10-12,14-16,26,28H,6-7,9,13,17-20H2,1H3/t26-,28-/m0/s1.
What are the key properties of N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide?
N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-naphthalen-1-yl-N-[(5S,6S)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide is sourced from PubChem (CID 54362115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).