(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

C29H32N2O2 — CID 69307288

IUPAC(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCC(c2ccc3c4c(cccc24)CC3)CC1
InChIInChI=1S/C29H32N2O2/c30-29(32)23-7-9-25-22(18-23)13-17-33-27(25)12-16-31-14-10-19(11-15-31)24-8-6-21-5-4-20-2-1-3-26(24)28(20)21/h1-3,6-9,18-19,27H,4-5,10-17H2,(H2,30,32)/t27-/m0/s1
InChIKeyXYDSJEQAOCAJOV-MHZLTWQESA-N
MW440.59 g/mol
LogP4.92
Rot. Bonds5

About (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 69307288) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound Name(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID69307288
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESNC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCC(c2ccc3c4c(cccc24)CC3)CC1
InChIInChI=1S/C29H32N2O2/c30-29(32)23-7-9-25-22(18-23)13-17-33-27(25)12-16-31-14-10-19(11-15-31)24-8-6-21-5-4-20-2-1-3-26(24)28(20)21/h1-3,6-9,18-19,27H,4-5,10-17H2,(H2,30,32)/t27-/m0/s1
InChIKeyXYDSJEQAOCAJOV-MHZLTWQESA-N
XLogP4.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide (CID 69307288) is (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide is NC(=O)c1ccc2c(c1)CCO[C@H]2CCN1CCC(c2ccc3c4c(cccc24)CC3)CC1.
What is the InChIKey of (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is XYDSJEQAOCAJOV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N2O2/c30-29(32)23-7-9-25-22(18-23)13-17-33-27(25)12-16-31-14-10-19(11-15-31)24-8-6-21-5-4-20-2-1-3-26(24)28(20)21/h1-3,6-9,18-19,27H,4-5,10-17H2,(H2,30,32)/t27-/m0/s1.
What are the key properties of (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
(1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[4-(1,2-dihydroacenaphthylen-5-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 69307288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).