N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide

C27H33BrN2O3S — CID 67670049

About N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide

N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide (PubChem CID 67670049) has the molecular formula C27H33BrN2O3S and a molecular weight of 545.54 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
• PubChem CID: 67670049
• Molecular Formula: C27H33BrN2O3S
• Molecular Weight: 545.54 g/mol
• Exact Mass: 544.14
• IUPAC Name: N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
• SMILES: CO[C@]12CC[C@H](NC(=O)C=Cc3cc(Br)cs3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
• InChI: InChI=1S/C27H33BrN2O3S/c1-33-27-10-9-22(29-25(32)8-7-24-14-21(28)17-34-24)15-26(27,20-3-2-4-23(31)13-20)11-12-30(18-27)16-19-5-6-19/h2-4,7-8,13-14,17,19,22,31H,5-6,9-12,15-16,18H2,1H3,(H,29,32)/t22-,26-,27-/m0/s1
• InChIKey: NPNDDKDUOVTSSK-CAVYSCNFSA-N
• XLogP: 5.34
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide?

The IUPAC name of N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide (CID 67670049) is N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide.

What is the SMILES notation for N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide?

The canonical SMILES for N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide is CO[C@]12CC[C@H](NC(=O)C=Cc3cc(Br)cs3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2.

What is the InChIKey of N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide?

The InChIKey is NPNDDKDUOVTSSK-CAVYSCNFSA-N. The full InChI is InChI=1S/C27H33BrN2O3S/c1-33-27-10-9-22(29-25(32)8-7-24-14-21(28)17-34-24)15-26(27,20-3-2-4-23(31)13-20)11-12-30(18-27)16-19-5-6-19/h2-4,7-8,13-14,17,19,22,31H,5-6,9-12,15-16,18H2,1H3,(H,29,32)/t22-,26-,27-/m0/s1.

What are the key properties of N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide?

N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide has a molecular weight of 545.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S,8aR)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 67670049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).