(3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C22H36N4O2 — CID 139433199

IUPAC(3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)C(CN1CCC(N(C)C)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C22H36N4O2/c1-15(2)21(14-26-9-7-18(8-10-26)25(3)4)24-22(28)20-12-16-5-6-19(27)11-17(16)13-23-20/h5-6,11,15,18,20-21,23,27H,7-10,12-14H2,1-4H3,(H,24,28)/t20-,21?/m1/s1
InChIKeyDSNFBMQLJOFYSZ-VQCQRNETSA-N
MW388.56 g/mol
LogP1.57
Rot. Bonds6

About (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 139433199) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID139433199
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name(3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCC(C)C(CN1CCC(N(C)C)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIInChI=1S/C22H36N4O2/c1-15(2)21(14-26-9-7-18(8-10-26)25(3)4)24-22(28)20-12-16-5-6-19(27)11-17(16)13-23-20/h5-6,11,15,18,20-21,23,27H,7-10,12-14H2,1-4H3,(H,24,28)/t20-,21?/m1/s1
InChIKeyDSNFBMQLJOFYSZ-VQCQRNETSA-N
XLogP1.57
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 139433199) is (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)C(CN1CCC(N(C)C)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1.
What is the InChIKey of (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is DSNFBMQLJOFYSZ-VQCQRNETSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-15(2)21(14-26-9-7-18(8-10-26)25(3)4)24-22(28)20-12-16-5-6-19(27)11-17(16)13-23-20/h5-6,11,15,18,20-21,23,27H,7-10,12-14H2,1-4H3,(H,24,28)/t20-,21?/m1/s1.
What are the key properties of (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 388.56 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-[4-(dimethylamino)piperidin-1-yl]-3-methylbutan-2-yl]-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 139433199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).