(6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one

C27H40N5O4+ — CID 168909556

IUPAC(6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one
SMILESC[C@H](Oc1cc(N[C@H]2CCOC2)nc(C(=O)C2=C(N)[C@]3(CCCCC3=O)CCC2)[nH+]1)[C@@H]1CCCN1C
InChIInChI=1S/C27H39N5O4/c1-17(20-8-6-13-32(20)2)36-23-15-22(29-18-10-14-35-16-18)30-26(31-23)24(34)19-7-5-12-27(25(19)28)11-4-3-9-21(27)33/h15,17-18,20H,3-14,16,28H2,1-2H3,(H,29,30,31)/p+1/t17-,18-,20-,27+/m0/s1
InChIKeyGKTTUOQVEJYTRZ-XZXPJEQASA-O
MW498.65 g/mol
LogP2.67
Rot. Bonds7

About (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one

(6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one (PubChem CID 168909556) has the molecular formula C27H40N5O4+ and a molecular weight of 498.65 g/mol. Its IUPAC name is (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one.

Molecular Properties

Compound Name(6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one
PubChem CID168909556
Molecular FormulaC27H40N5O4+
Molecular Weight498.65 g/mol
Exact Mass498.31
IUPAC Name(6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one
SMILESC[C@H](Oc1cc(N[C@H]2CCOC2)nc(C(=O)C2=C(N)[C@]3(CCCCC3=O)CCC2)[nH+]1)[C@@H]1CCCN1C
InChIInChI=1S/C27H39N5O4/c1-17(20-8-6-13-32(20)2)36-23-15-22(29-18-10-14-35-16-18)30-26(31-23)24(34)19-7-5-12-27(25(19)28)11-4-3-9-21(27)33/h15,17-18,20H,3-14,16,28H2,1-2H3,(H,29,30,31)/p+1/t17-,18-,20-,27+/m0/s1
InChIKeyGKTTUOQVEJYTRZ-XZXPJEQASA-O
XLogP2.67
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one?
The IUPAC name of (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one (CID 168909556) is (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one.
What is the SMILES notation for (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one?
The canonical SMILES for (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one is C[C@H](Oc1cc(N[C@H]2CCOC2)nc(C(=O)C2=C(N)[C@]3(CCCCC3=O)CCC2)[nH+]1)[C@@H]1CCCN1C.
What is the InChIKey of (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one?
The InChIKey is GKTTUOQVEJYTRZ-XZXPJEQASA-O. The full InChI is InChI=1S/C27H39N5O4/c1-17(20-8-6-13-32(20)2)36-23-15-22(29-18-10-14-35-16-18)30-26(31-23)24(34)19-7-5-12-27(25(19)28)11-4-3-9-21(27)33/h15,17-18,20H,3-14,16,28H2,1-2H3,(H,29,30,31)/p+1/t17-,18-,20-,27+/m0/s1.
What are the key properties of (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one?
(6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one has a molecular weight of 498.65 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-amino-4-[6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-1-ium-2-carbonyl]spiro[5.5]undec-4-en-11-one is sourced from PubChem (CID 168909556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).