1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea

C29H40F3N5O2 — CID 70800796

IUPAC1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCNC(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C29H40F3N5O2/c1-36-14-16-37(17-15-36)13-5-12-33-28(38)34-19-22-9-10-23-26(20-6-3-2-4-7-20)35-25-11-8-21(29(30,31)32)18-24(25)27(23)39-22/h2-4,6,8,11,18,20,22-23,26-27,35H,5,7,9-10,12-17,19H2,1H3,(H2,33,34,38)/t20?,22-,23+,26+,27+/m1/s1
InChIKeyREQLTNVKDQJOSZ-LNUCDPNCSA-N
MW547.67 g/mol
LogP4.40
Rot. Bonds7

About 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea

1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea (PubChem CID 70800796) has the molecular formula C29H40F3N5O2 and a molecular weight of 547.67 g/mol. Its IUPAC name is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
PubChem CID70800796
Molecular FormulaC29H40F3N5O2
Molecular Weight547.67 g/mol
Exact Mass547.31
IUPAC Name1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea
SMILESCN1CCN(CCCNC(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1
InChIInChI=1S/C29H40F3N5O2/c1-36-14-16-37(17-15-36)13-5-12-33-28(38)34-19-22-9-10-23-26(20-6-3-2-4-7-20)35-25-11-8-21(29(30,31)32)18-24(25)27(23)39-22/h2-4,6,8,11,18,20,22-23,26-27,35H,5,7,9-10,12-17,19H2,1H3,(H2,33,34,38)/t20?,22-,23+,26+,27+/m1/s1
InChIKeyREQLTNVKDQJOSZ-LNUCDPNCSA-N
XLogP4.40
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea (CID 70800796) is 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea is CN1CCN(CCCNC(=O)NC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3C2C=CC=CC2)CC1.
What is the InChIKey of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
The InChIKey is REQLTNVKDQJOSZ-LNUCDPNCSA-N. The full InChI is InChI=1S/C29H40F3N5O2/c1-36-14-16-37(17-15-36)13-5-12-33-28(38)34-19-22-9-10-23-26(20-6-3-2-4-7-20)35-25-11-8-21(29(30,31)32)18-24(25)27(23)39-22/h2-4,6,8,11,18,20,22-23,26-27,35H,5,7,9-10,12-17,19H2,1H3,(H2,33,34,38)/t20?,22-,23+,26+,27+/m1/s1.
What are the key properties of 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea?
1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea has a molecular weight of 547.67 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 70800796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).