N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide

C25H34ClN3O2 — CID 18381562

IUPACN-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CC3CNCC(C2)O3)ccc1Cl
InChIInChI=1S/C25H34ClN3O2/c26-23-2-1-16(12-29-13-20-10-27-11-21(14-29)31-20)6-22(23)24(30)28-15-25-7-17-3-18(8-25)5-19(4-17)9-25/h1-2,6,17-21,27H,3-5,7-15H2,(H,28,30)
InChIKeyYVDKBJBYBPODBK-UHFFFAOYSA-N
MW444.02 g/mol
LogP3.46
Rot. Bonds5

About N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide

N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide (PubChem CID 18381562) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide
PubChem CID18381562
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CC3CNCC(C2)O3)ccc1Cl
InChIInChI=1S/C25H34ClN3O2/c26-23-2-1-16(12-29-13-20-10-27-11-21(14-29)31-20)6-22(23)24(30)28-15-25-7-17-3-18(8-25)5-19(4-17)9-25/h1-2,6,17-21,27H,3-5,7-15H2,(H,28,30)
InChIKeyYVDKBJBYBPODBK-UHFFFAOYSA-N
XLogP3.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide (CID 18381562) is N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CC3CNCC(C2)O3)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide?
The InChIKey is YVDKBJBYBPODBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O2/c26-23-2-1-16(12-29-13-20-10-27-11-21(14-29)31-20)6-22(23)24(30)28-15-25-7-17-3-18(8-25)5-19(4-17)9-25/h1-2,6,17-21,27H,3-5,7-15H2,(H,28,30).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide?
N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide has a molecular weight of 444.02 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)benzamide is sourced from PubChem (CID 18381562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).