2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide

C25H35ClN4O — CID 51348479

IUPAC2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide
SMILESCC(C)C(Cn1c2c(c3cc(Cl)ccc31)C1CCC(C2)N1C)C(=O)NC1CCCNC1
InChIInChI=1S/C25H35ClN4O/c1-15(2)20(25(31)28-17-5-4-10-27-13-17)14-30-21-8-6-16(26)11-19(21)24-22-9-7-18(29(22)3)12-23(24)30/h6,8,11,15,17-18,20,22,27H,4-5,7,9-10,12-14H2,1-3H3,(H,28,31)
InChIKeyMEBAYCGWYQBUSD-UHFFFAOYSA-N
MW443.04 g/mol
LogP4.13
Rot. Bonds5

About 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide

2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide (PubChem CID 51348479) has the molecular formula C25H35ClN4O and a molecular weight of 443.04 g/mol. Its IUPAC name is 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide.

Molecular Properties

Compound Name2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide
PubChem CID51348479
Molecular FormulaC25H35ClN4O
Molecular Weight443.04 g/mol
Exact Mass442.25
IUPAC Name2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide
SMILESCC(C)C(Cn1c2c(c3cc(Cl)ccc31)C1CCC(C2)N1C)C(=O)NC1CCCNC1
InChIInChI=1S/C25H35ClN4O/c1-15(2)20(25(31)28-17-5-4-10-27-13-17)14-30-21-8-6-16(26)11-19(21)24-22-9-7-18(29(22)3)12-23(24)30/h6,8,11,15,17-18,20,22,27H,4-5,7,9-10,12-14H2,1-3H3,(H,28,31)
InChIKeyMEBAYCGWYQBUSD-UHFFFAOYSA-N
XLogP4.13
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.04
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide?
The IUPAC name of 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide (CID 51348479) is 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide.
What is the SMILES notation for 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide?
The canonical SMILES for 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide is CC(C)C(Cn1c2c(c3cc(Cl)ccc31)C1CCC(C2)N1C)C(=O)NC1CCCNC1.
What is the InChIKey of 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide?
The InChIKey is MEBAYCGWYQBUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O/c1-15(2)20(25(31)28-17-5-4-10-27-13-17)14-30-21-8-6-16(26)11-19(21)24-22-9-7-18(29(22)3)12-23(24)30/h6,8,11,15,17-18,20,22,27H,4-5,7,9-10,12-14H2,1-3H3,(H,28,31).
What are the key properties of 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide?
2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide has a molecular weight of 443.04 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)methyl]-3-methyl-N-piperidin-3-ylbutanamide is sourced from PubChem (CID 51348479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).