2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one

C23H42N4O3 — CID 172611589

IUPAC2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCC(C)C.CC(C)C[C@@H]1NCCN(CC(=O)N2CCC3(CCCNC3=O)CC2)C1=O
InChIInChI=1S/C19H32N4O3.C4H10/c1-14(2)12-15-17(25)23(11-8-20-15)13-16(24)22-9-5-19(6-10-22)4-3-7-21-18(19)26;1-4(2)3/h14-15,20H,3-13H2,1-2H3,(H,21,26);4H,1-3H3/t15-;/m0./s1
InChIKeyYXHVMBXAVYCSKH-RSAXXLAASA-N
MW422.61 g/mol
LogP2.01
Rot. Bonds4

About 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one

2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 172611589) has the molecular formula C23H42N4O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID172611589
Molecular FormulaC23H42N4O3
Molecular Weight422.61 g/mol
Exact Mass422.33
IUPAC Name2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESCC(C)C.CC(C)C[C@@H]1NCCN(CC(=O)N2CCC3(CCCNC3=O)CC2)C1=O
InChIInChI=1S/C19H32N4O3.C4H10/c1-14(2)12-15-17(25)23(11-8-20-15)13-16(24)22-9-5-19(6-10-22)4-3-7-21-18(19)26;1-4(2)3/h14-15,20H,3-13H2,1-2H3,(H,21,26);4H,1-3H3/t15-;/m0./s1
InChIKeyYXHVMBXAVYCSKH-RSAXXLAASA-N
XLogP2.01
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 172611589) is 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one is CC(C)C.CC(C)C[C@@H]1NCCN(CC(=O)N2CCC3(CCCNC3=O)CC2)C1=O.
What is the InChIKey of 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is YXHVMBXAVYCSKH-RSAXXLAASA-N. The full InChI is InChI=1S/C19H32N4O3.C4H10/c1-14(2)12-15-17(25)23(11-8-20-15)13-16(24)22-9-5-19(6-10-22)4-3-7-21-18(19)26;1-4(2)3/h14-15,20H,3-13H2,1-2H3,(H,21,26);4H,1-3H3/t15-;/m0./s1.
What are the key properties of 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one?
2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 422.61 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;9-[2-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 172611589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).