1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea

C15H26N4O — CID 143812253

IUPAC1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea
SMILESO=C(NCC1CCNC1)NC12CC(C[C@@H]3C[C@@H](C1)N3)C2
InChIInChI=1S/C15H26N4O/c20-14(17-9-10-1-2-16-8-10)19-15-5-11(6-15)3-12-4-13(7-15)18-12/h10-13,16,18H,1-9H2,(H2,17,19,20)/t10?,11?,12-,13+,15?/m1/s1
InChIKeyFYGFRXJAIUWYPX-VYMGLVJLSA-N
MW278.40 g/mol
LogP0.57
Rot. Bonds3

About 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea

1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea (PubChem CID 143812253) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea
PubChem CID143812253
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea
SMILESO=C(NCC1CCNC1)NC12CC(C[C@@H]3C[C@@H](C1)N3)C2
InChIInChI=1S/C15H26N4O/c20-14(17-9-10-1-2-16-8-10)19-15-5-11(6-15)3-12-4-13(7-15)18-12/h10-13,16,18H,1-9H2,(H2,17,19,20)/t10?,11?,12-,13+,15?/m1/s1
InChIKeyFYGFRXJAIUWYPX-VYMGLVJLSA-N
XLogP0.57
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[[(3S)-pyrrolidin-3-yl]methyl]urea
CID 59006471
1-(1-adamantyl)-3-[[(1S,3S)-3-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 26974857
1-(1-adamantyl)-3-(piperidin-1-ium-4-ylmethyl)urea
CID 28786562
1-(3-hydroxypropyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117234379
3-(pyrrolidin-3-ylmethylcarbamoylamino)propanoic acid
CID 117234624
2,2-dimethyl-N-(pyrrolidin-3-ylmethyl)propanamide
CID 58790353
2-fluoro-N-(pyrrolidin-3-ylmethyl)acetamide
CID 174605600
1-(1-adamantyl)-3-(3-methylpiperidin-4-yl)urea
CID 79872877
3-(1-adamantylcarbamoylamino)-N-(8-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 119458642
1-(furan-2-ylmethyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117235917
2-methyl-N-(pyrrolidin-3-ylmethyl)propanamide;hydrochloride
CID 172876281
N-(piperidin-3-ylmethyl)adamantane-1-carboxamide;hydrochloride
CID 119462908

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea?
The IUPAC name of 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea (CID 143812253) is 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea?
The canonical SMILES for 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea is O=C(NCC1CCNC1)NC12CC(C[C@@H]3C[C@@H](C1)N3)C2.
What is the InChIKey of 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea?
The InChIKey is FYGFRXJAIUWYPX-VYMGLVJLSA-N. The full InChI is InChI=1S/C15H26N4O/c20-14(17-9-10-1-2-16-8-10)19-15-5-11(6-15)3-12-4-13(7-15)18-12/h10-13,16,18H,1-9H2,(H2,17,19,20)/t10?,11?,12-,13+,15?/m1/s1.
What are the key properties of 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea?
1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea has a molecular weight of 278.40 g/mol, XLogP of 0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-4-azatricyclo[5.1.1.13,5]decan-1-yl]-3-(pyrrolidin-3-ylmethyl)urea is sourced from PubChem (CID 143812253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).