2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one

C24H28N6O3S — CID 136504478

IUPAC2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CC3CC2CS(=O)(=O)C3)nc(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1
InChIInChI=1S/C24H28N6O3S/c31-23-21(20-8-7-16-4-1-2-6-19(16)27-20)22(26-17-5-3-9-25-11-17)28-24(29-23)30-12-15-10-18(30)14-34(32,33)13-15/h1-2,4,6-8,15,17-18,25H,3,5,9-14H2,(H2,26,28,29,31)/t15?,17-,18?/m1/s1
InChIKeyYULOZNRYKDQUBA-IIIMJFFVSA-N
MW480.59 g/mol
LogP1.77
Rot. Bonds4

About 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one

2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one (PubChem CID 136504478) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one
PubChem CID136504478
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(N2CC3CC2CS(=O)(=O)C3)nc(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1
InChIInChI=1S/C24H28N6O3S/c31-23-21(20-8-7-16-4-1-2-6-19(16)27-20)22(26-17-5-3-9-25-11-17)28-24(29-23)30-12-15-10-18(30)14-34(32,33)13-15/h1-2,4,6-8,15,17-18,25H,3,5,9-14H2,(H2,26,28,29,31)/t15?,17-,18?/m1/s1
InChIKeyYULOZNRYKDQUBA-IIIMJFFVSA-N
XLogP1.77
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-piperidin-1-yl-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136508716
2-[2-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136984169
2-(3-phosphanylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 137296206
2-(3-hydroxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136983824
2-(3-methoxy-3-methylazetidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136508862
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-(piperidin-3-ylamino)-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136983861
5-(1,3-benzothiazol-2-yl)-2-piperidin-1-yl-4-[[(3R)-piperidin-3-yl]amino]-1H-pyrimidin-6-one
CID 136504513
5-(1,3-benzothiazol-2-yl)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 136504511
4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-2-morpholin-4-yl-5-quinolin-2-yl-1H-pyrimidin-6-one
CID 136932638
4-(azepan-3-ylamino)-5-(1,3-benzothiazol-2-yl)-2-morpholin-4-yl-1H-pyrimidin-6-one;hydrochloride
CID 136983946
5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-2-[4-(1,3,4-thiadiazol-2-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136983943
2-(2-acetyl-2,7-diazaspiro[4.4]nonan-7-yl)-5-(1,3-benzothiazol-2-yl)-4-(piperidin-3-ylamino)-1H-pyrimidin-6-one
CID 137031509

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one (CID 136504478) is 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one is O=c1[nH]c(N2CC3CC2CS(=O)(=O)C3)nc(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1.
What is the InChIKey of 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one?
The InChIKey is YULOZNRYKDQUBA-IIIMJFFVSA-N. The full InChI is InChI=1S/C24H28N6O3S/c31-23-21(20-8-7-16-4-1-2-6-19(16)27-20)22(26-17-5-3-9-25-11-17)28-24(29-23)30-12-15-10-18(30)14-34(32,33)13-15/h1-2,4,6-8,15,17-18,25H,3,5,9-14H2,(H2,26,28,29,31)/t15?,17-,18?/m1/s1.
What are the key properties of 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one?
2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one has a molecular weight of 480.59 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dioxo-3λ6-thia-6-azabicyclo[3.2.1]octan-6-yl)-4-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136504478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).