1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea

C16H18N6O — CID 170452122

IUPAC1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea
SMILESC=C(CCn1cnc2cnc3[nH]ccc3c21)NC(=O)NC1CC1
InChIInChI=1S/C16H18N6O/c1-10(20-16(23)21-11-2-3-11)5-7-22-9-19-13-8-18-15-12(14(13)22)4-6-17-15/h4,6,8-9,11H,1-3,5,7H2,(H,17,18)(H2,20,21,23)
InChIKeyJOXNWQDHIQXTIA-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.28
Rot. Bonds5

About 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea

1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea (PubChem CID 170452122) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea
PubChem CID170452122
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea
SMILESC=C(CCn1cnc2cnc3[nH]ccc3c21)NC(=O)NC1CC1
InChIInChI=1S/C16H18N6O/c1-10(20-16(23)21-11-2-3-11)5-7-22-9-19-13-8-18-15-12(14(13)22)4-6-17-15/h4,6,8-9,11H,1-3,5,7H2,(H,17,18)(H2,20,21,23)
InChIKeyJOXNWQDHIQXTIA-UHFFFAOYSA-N
XLogP2.28
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea
CID 166936433
3-methoxy-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]propane-1-sulfonamide
CID 170373786
N-[4-(12-oxo-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-13-yl)cyclohexyl]acetamide
CID 57406279
N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]pyridine-4-carboxamide
CID 58394882
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
cyclopropylmethyl N-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]carbamate
CID 58395407
(2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 140566229
N-(2-methoxyethyl)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentan-1-amine
CID 67353139
3-[1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394616
tert-butyl 4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate;3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67346251
[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
CID 140566227
N-propan-2-yl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxamide
CID 58395435

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea (CID 170452122) is 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea is C=C(CCn1cnc2cnc3[nH]ccc3c21)NC(=O)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea?
The InChIKey is JOXNWQDHIQXTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-10(20-16(23)21-11-2-3-11)5-7-22-9-19-13-8-18-15-12(14(13)22)4-6-17-15/h4,6,8-9,11H,1-3,5,7H2,(H,17,18)(H2,20,21,23).
What are the key properties of 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea?
1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea has a molecular weight of 310.36 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]urea is sourced from PubChem (CID 170452122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).