N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide

C24H37N5O2 — CID 86905528

IUPACN-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCn1cc(CN2CCCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIInChI=1S/C24H37N5O2/c1-27-16-21(15-26-27)17-28-5-2-6-29(8-7-28)22(30)3-4-25-23(31)24-12-18-9-19(13-24)11-20(10-18)14-24/h15-16,18-20H,2-14,17H2,1H3,(H,25,31)
InChIKeyHLEYMQAEYCHVBF-UHFFFAOYSA-N
MW427.59 g/mol
LogP2.18
Rot. Bonds6

About N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 86905528) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID86905528
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC NameN-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
SMILESCn1cc(CN2CCCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1
InChIInChI=1S/C24H37N5O2/c1-27-16-21(15-26-27)17-28-5-2-6-29(8-7-28)22(30)3-4-25-23(31)24-12-18-9-19(13-24)11-20(10-18)14-24/h15-16,18-20H,2-14,17H2,1H3,(H,25,31)
InChIKeyHLEYMQAEYCHVBF-UHFFFAOYSA-N
XLogP2.18
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-adamantyl)-N-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 167802504
N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 34739578
N-[3-[4-(4-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide
CID 87029790
1-(4-methylpiperidin-1-yl)-2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione
CID 99785397
3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid
CID 154919166
3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 138385015
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749798
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560421
3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560397
N-[3-oxo-3-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]adamantane-1-carboxamide
CID 86906203

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide (CID 86905528) is N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide is Cn1cc(CN2CCCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cn1.
What is the InChIKey of N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is HLEYMQAEYCHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/c1-27-16-21(15-26-27)17-28-5-2-6-29(8-7-28)22(30)3-4-25-23(31)24-12-18-9-19(13-24)11-20(10-18)14-24/h15-16,18-20H,2-14,17H2,1H3,(H,25,31).
What are the key properties of N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 86905528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).