1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea

C34H41ClN4O3 — CID 126662914

IUPAC1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1ccc(Cl)cc1)C1CCN(CC/C=C2/C3=CC=CNC3=COc3ccc(C(C)(C)O)cc32)C1
InChIInChI=1S/C34H41ClN4O3/c1-23(2)37-33(40)39(20-24-9-12-26(35)13-10-24)27-15-18-38(21-27)17-6-8-28-29-7-5-16-36-31(29)22-42-32-14-11-25(19-30(28)32)34(3,4)41/h5,7-14,16,19,22-23,27,36,41H,6,15,17-18,20-21H2,1-4H3,(H,37,40)/b28-8-
InChIKeyNDPQXUAIHIADHS-IJFXDBOGSA-N
MW589.18 g/mol
LogP6.31
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea

1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea (PubChem CID 126662914) has the molecular formula C34H41ClN4O3 and a molecular weight of 589.18 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea
PubChem CID126662914
Molecular FormulaC34H41ClN4O3
Molecular Weight589.18 g/mol
Exact Mass588.29
IUPAC Name1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1ccc(Cl)cc1)C1CCN(CC/C=C2/C3=CC=CNC3=COc3ccc(C(C)(C)O)cc32)C1
InChIInChI=1S/C34H41ClN4O3/c1-23(2)37-33(40)39(20-24-9-12-26(35)13-10-24)27-15-18-38(21-27)17-6-8-28-29-7-5-16-36-31(29)22-42-32-14-11-25(19-30(28)32)34(3,4)41/h5,7-14,16,19,22-23,27,36,41H,6,15,17-18,20-21H2,1-4H3,(H,37,40)/b28-8-
InChIKeyNDPQXUAIHIADHS-IJFXDBOGSA-N
XLogP6.31
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.18
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea (CID 126662914) is 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1ccc(Cl)cc1)C1CCN(CC/C=C2/C3=CC=CNC3=COc3ccc(C(C)(C)O)cc32)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
The InChIKey is NDPQXUAIHIADHS-IJFXDBOGSA-N. The full InChI is InChI=1S/C34H41ClN4O3/c1-23(2)37-33(40)39(20-24-9-12-26(35)13-10-24)27-15-18-38(21-27)17-6-8-28-29-7-5-16-36-31(29)22-42-32-14-11-25(19-30(28)32)34(3,4)41/h5,7-14,16,19,22-23,27,36,41H,6,15,17-18,20-21H2,1-4H3,(H,37,40)/b28-8-.
What are the key properties of 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea?
1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea has a molecular weight of 589.18 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1-[1-[(3Z)-3-[9-(2-hydroxypropan-2-yl)-4H-[1]benzoxepino[3,4-b]pyridin-11-ylidene]propyl]pyrrolidin-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 126662914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).