(7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C36H48N6O4S — CID 155320449

IUPAC(7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(O)CC4)c4cccc(C(=O)N5CCO[C@H]6CNC[C@H]65)c4)nc3cc2C1
InChIInChI=1S/C36H48N6O4S/c1-36(2,3)25-7-8-27-24(18-25)19-29-33(39-27)47-34(40-29)32(44)38-28(11-14-41-12-9-26(43)10-13-41)22-5-4-6-23(17-22)35(45)42-15-16-46-31-21-37-20-30(31)42/h4-6,17,19,25-26,28,30-31,37,43H,7-16,18,20-21H2,1-3H3,(H,38,44)/t25-,28?,30+,31-/m0/s1
InChIKeyDMPVTBDMNLMQCL-VWTDTFKXSA-N
MW660.89 g/mol
LogP3.97
Rot. Bonds7

About (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

(7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 155320449) has the molecular formula C36H48N6O4S and a molecular weight of 660.89 g/mol. Its IUPAC name is (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID155320449
Molecular FormulaC36H48N6O4S
Molecular Weight660.89 g/mol
Exact Mass660.35
IUPAC Name(7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESCC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(O)CC4)c4cccc(C(=O)N5CCO[C@H]6CNC[C@H]65)c4)nc3cc2C1
InChIInChI=1S/C36H48N6O4S/c1-36(2,3)25-7-8-27-24(18-25)19-29-33(39-27)47-34(40-29)32(44)38-28(11-14-41-12-9-26(43)10-13-41)22-5-4-6-23(17-22)35(45)42-15-16-46-31-21-37-20-30(31)42/h4-6,17,19,25-26,28,30-31,37,43H,7-16,18,20-21H2,1-3H3,(H,38,44)/t25-,28?,30+,31-/m0/s1
InChIKeyDMPVTBDMNLMQCL-VWTDTFKXSA-N
XLogP3.97
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.89
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The IUPAC name of (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 155320449) is (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.
What is the SMILES notation for (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The canonical SMILES for (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)NC(CCN4CCC(O)CC4)c4cccc(C(=O)N5CCO[C@H]6CNC[C@H]65)c4)nc3cc2C1.
What is the InChIKey of (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is DMPVTBDMNLMQCL-VWTDTFKXSA-N. The full InChI is InChI=1S/C36H48N6O4S/c1-36(2,3)25-7-8-27-24(18-25)19-29-33(39-27)47-34(40-29)32(44)38-28(11-14-41-12-9-26(43)10-13-41)22-5-4-6-23(17-22)35(45)42-15-16-46-31-21-37-20-30(31)42/h4-6,17,19,25-26,28,30-31,37,43H,7-16,18,20-21H2,1-3H3,(H,38,44)/t25-,28?,30+,31-/m0/s1.
What are the key properties of (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
(7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 660.89 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-[1-[3-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]-3-(4-hydroxypiperidin-1-yl)propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 155320449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).