(6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide

C21H30N2O4 — CID 96543330

IUPAC(6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide
SMILESCOC[C@H](C)NC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@@H]1C)OCCO3
InChIInChI=1S/C21H30N2O4/c1-14(12-25-3)22-20(24)23-13-21(6-4-5-7-21)17-11-19-18(26-8-9-27-19)10-16(17)15(23)2/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyCWCLRBIZVXOHGY-GJZGRUSLSA-N
MW374.48 g/mol
LogP3.39
Rot. Bonds3

About (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide

(6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide (PubChem CID 96543330) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide
PubChem CID96543330
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide
SMILESCOC[C@H](C)NC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@@H]1C)OCCO3
InChIInChI=1S/C21H30N2O4/c1-14(12-25-3)22-20(24)23-13-21(6-4-5-7-21)17-11-19-18(26-8-9-27-19)10-16(17)15(23)2/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,24)/t14-,15-/m0/s1
InChIKeyCWCLRBIZVXOHGY-GJZGRUSLSA-N
XLogP3.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide?
The IUPAC name of (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide (CID 96543330) is (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide.
What is the SMILES notation for (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide?
The canonical SMILES for (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide is COC[C@H](C)NC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@@H]1C)OCCO3.
What is the InChIKey of (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide?
The InChIKey is CWCLRBIZVXOHGY-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(12-25-3)22-20(24)23-13-21(6-4-5-7-21)17-11-19-18(26-8-9-27-19)10-16(17)15(23)2/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,24)/t14-,15-/m0/s1.
What are the key properties of (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide?
(6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide has a molecular weight of 374.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(2S)-1-methoxypropan-2-yl]-6-methylspiro[2,3,6,8-tetrahydro-[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane]-7-carboxamide is sourced from PubChem (CID 96543330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).