(5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide

C27H31NO3 — CID 98139811

IUPAC(5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N[C@@H]5CCOc6ccccc65)(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO3/c1-30-21-8-6-20(7-9-21)26-13-18-12-19(14-26)16-27(15-18,17-26)25(29)28-23-10-11-31-24-5-3-2-4-22(23)24/h2-9,18-19,23H,10-17H2,1H3,(H,28,29)/t18-,19-,23-,26?,27?/m1/s1
InChIKeyQFWITFLQFYLGDQ-JFQLSMTMSA-N
MW417.55 g/mol
LogP5.17
Rot. Bonds4

About (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide

(5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide (PubChem CID 98139811) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide
PubChem CID98139811
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N[C@@H]5CCOc6ccccc65)(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO3/c1-30-21-8-6-20(7-9-21)26-13-18-12-19(14-26)16-27(15-18,17-26)25(29)28-23-10-11-31-24-5-3-2-4-22(23)24/h2-9,18-19,23H,10-17H2,1H3,(H,28,29)/t18-,19-,23-,26?,27?/m1/s1
InChIKeyQFWITFLQFYLGDQ-JFQLSMTMSA-N
XLogP5.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide (CID 98139811) is (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide is COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N[C@@H]5CCOc6ccccc65)(C4)C2)C3)cc1.
What is the InChIKey of (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The InChIKey is QFWITFLQFYLGDQ-JFQLSMTMSA-N. The full InChI is InChI=1S/C27H31NO3/c1-30-21-8-6-20(7-9-21)26-13-18-12-19(14-26)16-27(15-18,17-26)25(29)28-23-10-11-31-24-5-3-2-4-22(23)24/h2-9,18-19,23H,10-17H2,1H3,(H,28,29)/t18-,19-,23-,26?,27?/m1/s1.
What are the key properties of (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide?
(5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide has a molecular weight of 417.55 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98139811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).