N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide

C19H29N3O5S2 — CID 67881736

IUPACN-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide
SMILESCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CNS(C)(=O)=O)[C@H]3C[C@@H]21
InChIInChI=1S/C19H29N3O5S2/c1-27-16-5-6-17-14(10-16)7-9-21-12-15-4-3-8-22(18(15)11-19(17)21)29(25,26)13-20-28(2,23)24/h5-6,10,15,18-20H,3-4,7-9,11-13H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyDCUDCQXMXXGAGT-MNEFBYGVSA-N
MW443.59 g/mol
LogP0.92
Rot. Bonds5

About N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide

N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide (PubChem CID 67881736) has the molecular formula C19H29N3O5S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide
PubChem CID67881736
Molecular FormulaC19H29N3O5S2
Molecular Weight443.59 g/mol
Exact Mass443.15
IUPAC NameN-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide
SMILESCOc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CNS(C)(=O)=O)[C@H]3C[C@@H]21
InChIInChI=1S/C19H29N3O5S2/c1-27-16-5-6-17-14(10-16)7-9-21-12-15-4-3-8-22(18(15)11-19(17)21)29(25,26)13-20-28(2,23)24/h5-6,10,15,18-20H,3-4,7-9,11-13H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyDCUDCQXMXXGAGT-MNEFBYGVSA-N
XLogP0.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide?
The IUPAC name of N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide (CID 67881736) is N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide.
What is the SMILES notation for N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide?
The canonical SMILES for N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide is COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)CNS(C)(=O)=O)[C@H]3C[C@@H]21.
What is the InChIKey of N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide?
The InChIKey is DCUDCQXMXXGAGT-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H29N3O5S2/c1-27-16-5-6-17-14(10-16)7-9-21-12-15-4-3-8-22(18(15)11-19(17)21)29(25,26)13-20-28(2,23)24/h5-6,10,15,18-20H,3-4,7-9,11-13H2,1-2H3/t15-,18+,19+/m1/s1.
What are the key properties of N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide?
N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide has a molecular weight of 443.59 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8aR,12aS,13aS)-3-methoxy-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonylmethyl]methanesulfonamide is sourced from PubChem (CID 67881736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).