1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C30H29BrN4O2 — CID 10231218

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C30H29BrN4O2/c31-22-8-5-20(6-9-22)27-17-29(27)34-30(36)33-28-12-11-24(25-3-1-2-4-26(25)28)21-7-10-23(32-18-21)19-35-13-15-37-16-14-35/h1-12,18,27,29H,13-17,19H2,(H2,33,34,36)
InChIKeyPOOXRUBOHUHTLR-UHFFFAOYSA-N
MW557.49 g/mol
LogP6.17
Rot. Bonds6

About 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 10231218) has the molecular formula C30H29BrN4O2 and a molecular weight of 557.49 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
PubChem CID10231218
Molecular FormulaC30H29BrN4O2
Molecular Weight557.49 g/mol
Exact Mass556.15
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
SMILESO=C(Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C30H29BrN4O2/c31-22-8-5-20(6-9-22)27-17-29(27)34-30(36)33-28-12-11-24(25-3-1-2-4-26(25)28)21-7-10-23(32-18-21)19-35-13-15-37-16-14-35/h1-12,18,27,29H,13-17,19H2,(H2,33,34,36)
InChIKeyPOOXRUBOHUHTLR-UHFFFAOYSA-N
XLogP6.17
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 10231218) is 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is O=C(Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12)NC1CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
The InChIKey is POOXRUBOHUHTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O2/c31-22-8-5-20(6-9-22)27-17-29(27)34-30(36)33-28-12-11-24(25-3-1-2-4-26(25)28)21-7-10-23(32-18-21)19-35-13-15-37-16-14-35/h1-12,18,27,29H,13-17,19H2,(H2,33,34,36).
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?
1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 557.49 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 10231218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).