1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea

C25H35N5O4 — CID 134804328

IUPAC1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea
SMILESCOc1ccc(NC(=O)NC2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)cc1
InChIInChI=1S/C25H35N5O4/c1-34-21-7-5-19(6-8-21)26-24(32)27-20-9-11-28(12-10-20)25(33)29-14-17-13-18(16-29)22-3-2-4-23(31)30(22)15-17/h5-8,17-18,20,22H,2-4,9-16H2,1H3,(H2,26,27,32)/t17?,18?,22-/m1/s1
InChIKeyNIPFSLVDMPLOSU-RWWKDMOOSA-N
MW469.59 g/mol
LogP2.73
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea

1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea (PubChem CID 134804328) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea
PubChem CID134804328
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea
SMILESCOc1ccc(NC(=O)NC2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)cc1
InChIInChI=1S/C25H35N5O4/c1-34-21-7-5-19(6-8-21)26-24(32)27-20-9-11-28(12-10-20)25(33)29-14-17-13-18(16-29)22-3-2-4-23(31)30(22)15-17/h5-8,17-18,20,22H,2-4,9-16H2,1H3,(H2,26,27,32)/t17?,18?,22-/m1/s1
InChIKeyNIPFSLVDMPLOSU-RWWKDMOOSA-N
XLogP2.73
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea (CID 134804328) is 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea is COc1ccc(NC(=O)NC2CCN(C(=O)N3CC4CC(C3)[C@H]3CCCC(=O)N3C4)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea?
The InChIKey is NIPFSLVDMPLOSU-RWWKDMOOSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-34-21-7-5-19(6-8-21)26-24(32)27-20-9-11-28(12-10-20)25(33)29-14-17-13-18(16-29)22-3-2-4-23(31)30(22)15-17/h5-8,17-18,20,22H,2-4,9-16H2,1H3,(H2,26,27,32)/t17?,18?,22-/m1/s1.
What are the key properties of 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea?
1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea has a molecular weight of 469.59 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]urea is sourced from PubChem (CID 134804328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).