N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide

C19H24N4O2 — CID 96534401

IUPACN-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)[C@H]2C[C@@H]2c2cccnc2)CC1
InChIInChI=1S/C19H24N4O2/c1-2-6-21-18(24)14-22-8-4-9-23(11-10-22)19(25)17-12-16(17)15-5-3-7-20-13-15/h1,3,5,7,13,16-17H,4,6,8-12,14H2,(H,21,24)/t16-,17+/m1/s1
InChIKeyBTEKOZOHZCHXPB-SJORKVTESA-N
MW340.43 g/mol
LogP0.47
Rot. Bonds5

About N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide

N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 96534401) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID96534401
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)[C@H]2C[C@@H]2c2cccnc2)CC1
InChIInChI=1S/C19H24N4O2/c1-2-6-21-18(24)14-22-8-4-9-23(11-10-22)19(25)17-12-16(17)15-5-3-7-20-13-15/h1,3,5,7,13,16-17H,4,6,8-12,14H2,(H,21,24)/t16-,17+/m1/s1
InChIKeyBTEKOZOHZCHXPB-SJORKVTESA-N
XLogP0.47
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide (CID 96534401) is N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide is C#CCNC(=O)CN1CCCN(C(=O)[C@H]2C[C@@H]2c2cccnc2)CC1.
What is the InChIKey of N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is BTEKOZOHZCHXPB-SJORKVTESA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-6-21-18(24)14-22-8-4-9-23(11-10-22)19(25)17-12-16(17)15-5-3-7-20-13-15/h1,3,5,7,13,16-17H,4,6,8-12,14H2,(H,21,24)/t16-,17+/m1/s1.
What are the key properties of N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide?
N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 340.43 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-[4-[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 96534401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).