benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate

C30H28N2O2 — CID 162398496

IUPACbenzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCc1cc2c(cc1C)[C@@H](NC(=O)OCc1ccccc1)[C@@H](Cc1cccc3cccnc13)C=C2
InChIInChI=1S/C30H28N2O2/c1-20-16-24-13-14-26(18-25-11-6-10-23-12-7-15-31-28(23)25)29(27(24)17-21(20)2)32-30(33)34-19-22-8-4-3-5-9-22/h3-17,26,29H,18-19H2,1-2H3,(H,32,33)/t26-,29+/m1/s1
InChIKeyVQCHCZCHTDPHBS-UHSQPCAPSA-N
MW448.57 g/mol
LogP6.70
Rot. Bonds5

About benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate

benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate (PubChem CID 162398496) has the molecular formula C30H28N2O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate
PubChem CID162398496
Molecular FormulaC30H28N2O2
Molecular Weight448.57 g/mol
Exact Mass448.22
IUPAC Namebenzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate
SMILESCc1cc2c(cc1C)[C@@H](NC(=O)OCc1ccccc1)[C@@H](Cc1cccc3cccnc13)C=C2
InChIInChI=1S/C30H28N2O2/c1-20-16-24-13-14-26(18-25-11-6-10-23-12-7-15-31-28(23)25)29(27(24)17-21(20)2)32-30(33)34-19-22-8-4-3-5-9-22/h3-17,26,29H,18-19H2,1-2H3,(H,32,33)/t26-,29+/m1/s1
InChIKeyVQCHCZCHTDPHBS-UHSQPCAPSA-N
XLogP6.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate?
The IUPAC name of benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate (CID 162398496) is benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate is Cc1cc2c(cc1C)[C@@H](NC(=O)OCc1ccccc1)[C@@H](Cc1cccc3cccnc13)C=C2.
What is the InChIKey of benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate?
The InChIKey is VQCHCZCHTDPHBS-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H28N2O2/c1-20-16-24-13-14-26(18-25-11-6-10-23-12-7-15-31-28(23)25)29(27(24)17-21(20)2)32-30(33)34-19-22-8-4-3-5-9-22/h3-17,26,29H,18-19H2,1-2H3,(H,32,33)/t26-,29+/m1/s1.
What are the key properties of benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate?
benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate has a molecular weight of 448.57 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-6,7-dimethyl-2-(quinolin-8-ylmethyl)-1,2-dihydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 162398496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).