(3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H29N5O2 — CID 95897577

IUPAC(3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(c3cc(N(C)C)ncn3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H29N5O2/c1-4-7-23-12-18(11-14(23)17(24)25)5-8-22(9-6-18)16-10-15(21(2)3)19-13-20-16/h10,13-14H,4-9,11-12H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyBWQUHJQVBDKVLO-AWEZNQCLSA-N
MW347.46 g/mol
LogP1.70
Rot. Bonds5

About (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95897577) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95897577
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCN1CC2(CCN(c3cc(N(C)C)ncn3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H29N5O2/c1-4-7-23-12-18(11-14(23)17(24)25)5-8-22(9-6-18)16-10-15(21(2)3)19-13-20-16/h10,13-14H,4-9,11-12H2,1-3H3,(H,24,25)/t14-/m0/s1
InChIKeyBWQUHJQVBDKVLO-AWEZNQCLSA-N
XLogP1.70
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95897577) is (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCN1CC2(CCN(c3cc(N(C)C)ncn3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is BWQUHJQVBDKVLO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-4-7-23-12-18(11-14(23)17(24)25)5-8-22(9-6-18)16-10-15(21(2)3)19-13-20-16/h10,13-14H,4-9,11-12H2,1-3H3,(H,24,25)/t14-/m0/s1.
What are the key properties of (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[6-(dimethylamino)pyrimidin-4-yl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95897577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).