(3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine

C33H52N4O — CID 134339647

IUPAC(3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine
SMILESCC(C)(C)N[C@@H]1CCN(c2ccc(CCCC(C)(C)NC3CC(Oc4cc(C(C)(C)C)ccn4)C3)cc2)C1
InChIInChI=1S/C33H52N4O/c1-31(2,3)25-15-18-34-30(20-25)38-29-21-27(22-29)36-33(7,8)17-9-10-24-11-13-28(14-12-24)37-19-16-26(23-37)35-32(4,5)6/h11-15,18,20,26-27,29,35-36H,9-10,16-17,19,21-23H2,1-8H3/t26-,27?,29?/m1/s1
InChIKeyXDGVXXOPWCREKZ-JTENNJLISA-N
MW520.81 g/mol
LogP6.65
Rot. Bonds10

About (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine

(3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine (PubChem CID 134339647) has the molecular formula C33H52N4O and a molecular weight of 520.81 g/mol. Its IUPAC name is (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine
PubChem CID134339647
Molecular FormulaC33H52N4O
Molecular Weight520.81 g/mol
Exact Mass520.41
IUPAC Name(3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine
SMILESCC(C)(C)N[C@@H]1CCN(c2ccc(CCCC(C)(C)NC3CC(Oc4cc(C(C)(C)C)ccn4)C3)cc2)C1
InChIInChI=1S/C33H52N4O/c1-31(2,3)25-15-18-34-30(20-25)38-29-21-27(22-29)36-33(7,8)17-9-10-24-11-13-28(14-12-24)37-19-16-26(23-37)35-32(4,5)6/h11-15,18,20,26-27,29,35-36H,9-10,16-17,19,21-23H2,1-8H3/t26-,27?,29?/m1/s1
InChIKeyXDGVXXOPWCREKZ-JTENNJLISA-N
XLogP6.65
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.81
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine (CID 134339647) is (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine is CC(C)(C)N[C@@H]1CCN(c2ccc(CCCC(C)(C)NC3CC(Oc4cc(C(C)(C)C)ccn4)C3)cc2)C1.
What is the InChIKey of (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine?
The InChIKey is XDGVXXOPWCREKZ-JTENNJLISA-N. The full InChI is InChI=1S/C33H52N4O/c1-31(2,3)25-15-18-34-30(20-25)38-29-21-27(22-29)36-33(7,8)17-9-10-24-11-13-28(14-12-24)37-19-16-26(23-37)35-32(4,5)6/h11-15,18,20,26-27,29,35-36H,9-10,16-17,19,21-23H2,1-8H3/t26-,27?,29?/m1/s1.
What are the key properties of (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine?
(3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine has a molecular weight of 520.81 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-1-[4-[4-[[3-[(4-tert-butyl-2-pyridinyl)oxy]cyclobutyl]amino]-4-methylpentyl]phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 134339647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).