(3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid

C28H37N5O4 — CID 174225815

About (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid

(3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid (PubChem CID 174225815) has the molecular formula C28H37N5O4 and a molecular weight of 507.64 g/mol. Its IUPAC name is (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid
• PubChem CID: 174225815
• Molecular Formula: C28H37N5O4
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.28
• IUPAC Name: (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid
• SMILES: C[C@H]1CN(C(=O)O)CCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCC1(CCCc3ccccc31)O2
• InChI: InChI=1S/C28H37N5O4/c1-19-17-32(27(34)35)15-16-33(19)24-22-11-13-28(12-5-8-20-7-3-4-10-23(20)28)37-25(22)30-26(29-24)36-18-21-9-6-14-31(21)2/h3-4,7,10,19,21H,5-6,8-9,11-18H2,1-2H3,(H,34,35)/t19-,21-,28?/m0/s1
• InChIKey: ZGUJPMGJJYHIBQ-UCJQYGQTSA-N
• XLogP: 3.69
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid?

The IUPAC name of (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid (CID 174225815) is (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1nc(OC[C@@H]2CCCN2C)nc2c1CCC1(CCCc3ccccc31)O2.

What is the InChIKey of (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid?

The InChIKey is ZGUJPMGJJYHIBQ-UCJQYGQTSA-N. The full InChI is InChI=1S/C28H37N5O4/c1-19-17-32(27(34)35)15-16-33(19)24-22-11-13-28(12-5-8-20-7-3-4-10-23(20)28)37-25(22)30-26(29-24)36-18-21-9-6-14-31(21)2/h3-4,7,10,19,21H,5-6,8-9,11-18H2,1-2H3,(H,34,35)/t19-,21-,28?/m0/s1.

What are the key properties of (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid?

(3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid has a molecular weight of 507.64 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-methyl-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174225815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).